butane;ethane;3-ethyl-6-methylidenecyclohexa-2,4-dien-1-imine;6-fluoro-1,3,6-trimethylcyclohexa-1,3-diene;1-methyl-4-prop-1-en-2-ylbenzene;N-[(2Z)-penta-2,4-dien-2-yl]propan-2-imine;pentane

C47H77FN2 — CID 143736212

IUPACbutane;ethane;3-ethyl-6-methylidenecyclohexa-2,4-dien-1-imine;6-fluoro-1,3,6-trimethylcyclohexa-1,3-diene;1-methyl-4-prop-1-en-2-ylbenzene;N-[(2Z)-penta-2,4-dien-2-yl]propan-2-imine;pentane
SMILESC=C(C)c1ccc(C)cc1.C=C/C=C(/C)N=C(C)C.CC.CC1=CCC(C)(F)C(C)=C1.CCCC.CCCCC.[H]/N=C1\C=C(CC)C=CC1=C
InChIInChI=1S/C10H12.C9H13F.C9H11N.C8H13N.C5H12.C4H10.C2H6/c1-8(2)10-6-4-9(3)5-7-10;1-7-4-5-9(3,10)8(2)6-7;1-3-8-5-4-7(2)9(10)6-8;1-5-6-8(4)9-7(2)3;1-3-5-4-2;1-3-4-2;1-2/h4-7H,1H2,2-3H3;4,6H,5H2,1-3H3;4-6,10H,2-3H2,1H3;5-6H,1H2,2-4H3;3-5H2,1-2H3;3-4H2,1-2H3;1-2H3/b;;10-9+;8-6-;;;
InChIKeyOIXBEUNGFFJRIF-YFWFFCQDSA-N
MW689.14 g/mol
LogP16.09
Rot. Bonds7

About butane;ethane;3-ethyl-6-methylidenecyclohexa-2,4-dien-1-imine;6-fluoro-1,3,6-trimethylcyclohexa-1,3-diene;1-methyl-4-prop-1-en-2-ylbenzene;N-[(2Z)-penta-2,4-dien-2-yl]propan-2-imine;pentane

butane;ethane;3-ethyl-6-methylidenecyclohexa-2,4-dien-1-imine;6-fluoro-1,3,6-trimethylcyclohexa-1,3-diene;1-methyl-4-prop-1-en-2-ylbenzene;N-[(2Z)-penta-2,4-dien-2-yl]propan-2-imine;pentane (PubChem CID 143736212) has the molecular formula C47H77FN2 and a molecular weight of 689.14 g/mol. Its IUPAC name is butane;ethane;3-ethyl-6-methylidenecyclohexa-2,4-dien-1-imine;6-fluoro-1,3,6-trimethylcyclohexa-1,3-diene;1-methyl-4-prop-1-en-2-ylbenzene;N-[(2Z)-penta-2,4-dien-2-yl]propan-2-imine;pentane.

Molecular Properties

Compound Namebutane;ethane;3-ethyl-6-methylidenecyclohexa-2,4-dien-1-imine;6-fluoro-1,3,6-trimethylcyclohexa-1,3-diene;1-methyl-4-prop-1-en-2-ylbenzene;N-[(2Z)-penta-2,4-dien-2-yl]propan-2-imine;pentane
PubChem CID143736212
Molecular FormulaC47H77FN2
Molecular Weight689.14 g/mol
Exact Mass688.61
IUPAC Namebutane;ethane;3-ethyl-6-methylidenecyclohexa-2,4-dien-1-imine;6-fluoro-1,3,6-trimethylcyclohexa-1,3-diene;1-methyl-4-prop-1-en-2-ylbenzene;N-[(2Z)-penta-2,4-dien-2-yl]propan-2-imine;pentane
SMILESC=C(C)c1ccc(C)cc1.C=C/C=C(/C)N=C(C)C.CC.CC1=CCC(C)(F)C(C)=C1.CCCC.CCCCC.[H]/N=C1\C=C(CC)C=CC1=C
InChIInChI=1S/C10H12.C9H13F.C9H11N.C8H13N.C5H12.C4H10.C2H6/c1-8(2)10-6-4-9(3)5-7-10;1-7-4-5-9(3,10)8(2)6-7;1-3-8-5-4-7(2)9(10)6-8;1-5-6-8(4)9-7(2)3;1-3-5-4-2;1-3-4-2;1-2/h4-7H,1H2,2-3H3;4,6H,5H2,1-3H3;4-6,10H,2-3H2,1H3;5-6H,1H2,2-4H3;3-5H2,1-2H3;3-4H2,1-2H3;1-2H3/b;;10-9+;8-6-;;;
InChIKeyOIXBEUNGFFJRIF-YFWFFCQDSA-N
XLogP16.09
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.14
LogP ≤ 516.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze butane;ethane;3-ethyl-6-methylidenecyclohexa-2,4-dien-1-imine;6-fluoro-1,3,6-trimethylcyclohexa-1,3-diene;1-methyl-4-prop-1-en-2-ylbenzene;N-[(2Z)-penta-2,4-dien-2-yl]propan-2-imine;pentane with MolForge

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Related Compounds

6-fluoro-1,3,6-trimethylcyclohexa-1,3-diene
CID 143519479
cyclobutane;ethane;1-methyl-4-prop-1-en-2-ylbenzene
CID 177043562
1-methyl-4-[4-[(2E)-penta-2,4-dien-2-yl]phenyl]benzene;propane
CID 145212384
ethane;1-[(3E)-hepta-1,3-dien-4-yl]oxy-4-methylbenzene
CID 144511100
butane;2-methylbuta-1,3-diene;1-methyl-4-[1-(1-methylcyclohexyl)ethenyl]benzene
CID 142529024
butane;1-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylbenzene;1-methyl-4-phenylbenzene
CID 143258113
(5E)-4-ethyl-4,6,6-trimethyl-1-(4-prop-1-en-2-ylphenyl)-5-propylidenecyclohexene
CID 145428913
1-methyl-4-(4-prop-1-en-2-ylphenyl)benzene
CID 20594776
ethane;1-methyl-4-[(2Z)-2-prop-1-en-2-ylpenta-2,4-dienyl]benzene
CID 166162236
(1,4-dimethylcyclohexa-2,4-dien-1-yl)phosphane;1-methyl-4-[(2E)-5-methylhexa-2,5-dien-2-yl]benzene
CID 142975654
1-methyl-4-(4-prop-1-en-2-ylphenoxy)benzene
CID 147989654
1-(methylsulfanylmethyl)-4-prop-1-en-2-ylbenzene
CID 102248016

Frequently Asked Questions

What is the IUPAC name of butane;ethane;3-ethyl-6-methylidenecyclohexa-2,4-dien-1-imine;6-fluoro-1,3,6-trimethylcyclohexa-1,3-diene;1-methyl-4-prop-1-en-2-ylbenzene;N-[(2Z)-penta-2,4-dien-2-yl]propan-2-imine;pentane?
The IUPAC name of butane;ethane;3-ethyl-6-methylidenecyclohexa-2,4-dien-1-imine;6-fluoro-1,3,6-trimethylcyclohexa-1,3-diene;1-methyl-4-prop-1-en-2-ylbenzene;N-[(2Z)-penta-2,4-dien-2-yl]propan-2-imine;pentane (CID 143736212) is butane;ethane;3-ethyl-6-methylidenecyclohexa-2,4-dien-1-imine;6-fluoro-1,3,6-trimethylcyclohexa-1,3-diene;1-methyl-4-prop-1-en-2-ylbenzene;N-[(2Z)-penta-2,4-dien-2-yl]propan-2-imine;pentane.
What is the SMILES notation for butane;ethane;3-ethyl-6-methylidenecyclohexa-2,4-dien-1-imine;6-fluoro-1,3,6-trimethylcyclohexa-1,3-diene;1-methyl-4-prop-1-en-2-ylbenzene;N-[(2Z)-penta-2,4-dien-2-yl]propan-2-imine;pentane?
The canonical SMILES for butane;ethane;3-ethyl-6-methylidenecyclohexa-2,4-dien-1-imine;6-fluoro-1,3,6-trimethylcyclohexa-1,3-diene;1-methyl-4-prop-1-en-2-ylbenzene;N-[(2Z)-penta-2,4-dien-2-yl]propan-2-imine;pentane is C=C(C)c1ccc(C)cc1.C=C/C=C(/C)N=C(C)C.CC.CC1=CCC(C)(F)C(C)=C1.CCCC.CCCCC.[H]/N=C1\C=C(CC)C=CC1=C.
What is the InChIKey of butane;ethane;3-ethyl-6-methylidenecyclohexa-2,4-dien-1-imine;6-fluoro-1,3,6-trimethylcyclohexa-1,3-diene;1-methyl-4-prop-1-en-2-ylbenzene;N-[(2Z)-penta-2,4-dien-2-yl]propan-2-imine;pentane?
The InChIKey is OIXBEUNGFFJRIF-YFWFFCQDSA-N. The full InChI is InChI=1S/C10H12.C9H13F.C9H11N.C8H13N.C5H12.C4H10.C2H6/c1-8(2)10-6-4-9(3)5-7-10;1-7-4-5-9(3,10)8(2)6-7;1-3-8-5-4-7(2)9(10)6-8;1-5-6-8(4)9-7(2)3;1-3-5-4-2;1-3-4-2;1-2/h4-7H,1H2,2-3H3;4,6H,5H2,1-3H3;4-6,10H,2-3H2,1H3;5-6H,1H2,2-4H3;3-5H2,1-2H3;3-4H2,1-2H3;1-2H3/b;;10-9+;8-6-;;;.
What are the key properties of butane;ethane;3-ethyl-6-methylidenecyclohexa-2,4-dien-1-imine;6-fluoro-1,3,6-trimethylcyclohexa-1,3-diene;1-methyl-4-prop-1-en-2-ylbenzene;N-[(2Z)-penta-2,4-dien-2-yl]propan-2-imine;pentane?
butane;ethane;3-ethyl-6-methylidenecyclohexa-2,4-dien-1-imine;6-fluoro-1,3,6-trimethylcyclohexa-1,3-diene;1-methyl-4-prop-1-en-2-ylbenzene;N-[(2Z)-penta-2,4-dien-2-yl]propan-2-imine;pentane has a molecular weight of 689.14 g/mol, XLogP of 16.09, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane;ethane;3-ethyl-6-methylidenecyclohexa-2,4-dien-1-imine;6-fluoro-1,3,6-trimethylcyclohexa-1,3-diene;1-methyl-4-prop-1-en-2-ylbenzene;N-[(2Z)-penta-2,4-dien-2-yl]propan-2-imine;pentane is sourced from PubChem (CID 143736212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).