butane;2,6-dimethylspiro[3.3]heptane;ethane;1-[5-ethyl-2-(4-methylpenta-1,3-dien-3-yl)phenyl]-N-methylethanimine;2-methylbut-1-ene;pentane

C48H93N — CID 145439539

IUPACbutane;2,6-dimethylspiro[3.3]heptane;ethane;1-[5-ethyl-2-(4-methylpenta-1,3-dien-3-yl)phenyl]-N-methylethanimine;2-methylbut-1-ene;pentane
SMILESC=C(C)CC.C=CC(=C(C)C)c1ccc(CC)cc1/C(C)=N/C.CC.CC.CC1CC2(C1)CC(C)C2.CCCC.CCCC.CCCCC
InChIInChI=1S/C17H23N.C9H16.C5H10.C5H12.2C4H10.2C2H6/c1-7-14-9-10-16(15(8-2)12(3)4)17(11-14)13(5)18-6;1-7-3-9(4-7)5-8(2)6-9;1-4-5(2)3;1-3-5-4-2;2*1-3-4-2;2*1-2/h8-11H,2,7H2,1,3-6H3;7-8H,3-6H2,1-2H3;2,4H2,1,3H3;3-5H2,1-2H3;2*3-4H2,1-2H3;2*1-2H3/b18-13+;;;;;;;
InChIKeyCCGURHATWYAMKX-ZZRRPEASSA-N
MW684.28 g/mol
LogP17.33
Rot. Bonds9

About butane;2,6-dimethylspiro[3.3]heptane;ethane;1-[5-ethyl-2-(4-methylpenta-1,3-dien-3-yl)phenyl]-N-methylethanimine;2-methylbut-1-ene;pentane

butane;2,6-dimethylspiro[3.3]heptane;ethane;1-[5-ethyl-2-(4-methylpenta-1,3-dien-3-yl)phenyl]-N-methylethanimine;2-methylbut-1-ene;pentane (PubChem CID 145439539) has the molecular formula C48H93N and a molecular weight of 684.28 g/mol. Its IUPAC name is butane;2,6-dimethylspiro[3.3]heptane;ethane;1-[5-ethyl-2-(4-methylpenta-1,3-dien-3-yl)phenyl]-N-methylethanimine;2-methylbut-1-ene;pentane.

Molecular Properties

Compound Namebutane;2,6-dimethylspiro[3.3]heptane;ethane;1-[5-ethyl-2-(4-methylpenta-1,3-dien-3-yl)phenyl]-N-methylethanimine;2-methylbut-1-ene;pentane
PubChem CID145439539
Molecular FormulaC48H93N
Molecular Weight684.28 g/mol
Exact Mass683.73
IUPAC Namebutane;2,6-dimethylspiro[3.3]heptane;ethane;1-[5-ethyl-2-(4-methylpenta-1,3-dien-3-yl)phenyl]-N-methylethanimine;2-methylbut-1-ene;pentane
SMILESC=C(C)CC.C=CC(=C(C)C)c1ccc(CC)cc1/C(C)=N/C.CC.CC.CC1CC2(C1)CC(C)C2.CCCC.CCCC.CCCCC
InChIInChI=1S/C17H23N.C9H16.C5H10.C5H12.2C4H10.2C2H6/c1-7-14-9-10-16(15(8-2)12(3)4)17(11-14)13(5)18-6;1-7-3-9(4-7)5-8(2)6-9;1-4-5(2)3;1-3-5-4-2;2*1-3-4-2;2*1-2/h8-11H,2,7H2,1,3-6H3;7-8H,3-6H2,1-2H3;2,4H2,1,3H3;3-5H2,1-2H3;2*3-4H2,1-2H3;2*1-2H3/b18-13+;;;;;;;
InChIKeyCCGURHATWYAMKX-ZZRRPEASSA-N
XLogP17.33
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.28
LogP ≤ 517.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze butane;2,6-dimethylspiro[3.3]heptane;ethane;1-[5-ethyl-2-(4-methylpenta-1,3-dien-3-yl)phenyl]-N-methylethanimine;2-methylbut-1-ene;pentane with MolForge

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Related Compounds

1-ethyl-4-(4-methylpenta-1,3-dien-3-yl)benzene
CID 143743129
1-ethyl-4-(2-methylidenebut-3-enyl)benzene;methane;2-methylbut-1-ene
CID 143774858
ethenyl (3Z,4E)-4-butylidene-N-methyl-3-pentylidenecyclohexa-1,5-diene-1-carboximidothioate;2-methylbut-1-ene
CID 143712501
2-(1-cyclohexa-1,5-dien-1-ylethenyl)-4-ethyl-1-methylbenzene;ethane;(Z)-3-methyloct-2-ene
CID 143141723
1,4-bis(4-ethylphenyl)benzene;bis(2-methylbuta-1,3-diene)
CID 145217101
(2,5-diethylphenyl)-(2,2-dimethylcyclopropyl)methanone
CID 107000766
2-(difluoromethyl)-4-ethyl-1-prop-1-en-2-ylbenzene
CID 139388860
(3E)-3-[1-(2-chloro-4-ethylphenyl)prop-2-enylidene]-2-methylidene-1H-pyrrole;ethane
CID 162435093
1-(4-butyl-2-chlorophenyl)ethanone
CID 106659109
1-[1-(2-ethyl-5-propylphenyl)ethenyl]-4-(4-pentylphenyl)piperazine
CID 142884806
ethane;ethylbenzene;N-methyl-2-methylidenebut-3-en-1-amine;pentane
CID 144677140
N-(4-ethyl-2-sulfanylbenzoyl)ethenamine oxide
CID 163919178

Frequently Asked Questions

What is the IUPAC name of butane;2,6-dimethylspiro[3.3]heptane;ethane;1-[5-ethyl-2-(4-methylpenta-1,3-dien-3-yl)phenyl]-N-methylethanimine;2-methylbut-1-ene;pentane?
The IUPAC name of butane;2,6-dimethylspiro[3.3]heptane;ethane;1-[5-ethyl-2-(4-methylpenta-1,3-dien-3-yl)phenyl]-N-methylethanimine;2-methylbut-1-ene;pentane (CID 145439539) is butane;2,6-dimethylspiro[3.3]heptane;ethane;1-[5-ethyl-2-(4-methylpenta-1,3-dien-3-yl)phenyl]-N-methylethanimine;2-methylbut-1-ene;pentane.
What is the SMILES notation for butane;2,6-dimethylspiro[3.3]heptane;ethane;1-[5-ethyl-2-(4-methylpenta-1,3-dien-3-yl)phenyl]-N-methylethanimine;2-methylbut-1-ene;pentane?
The canonical SMILES for butane;2,6-dimethylspiro[3.3]heptane;ethane;1-[5-ethyl-2-(4-methylpenta-1,3-dien-3-yl)phenyl]-N-methylethanimine;2-methylbut-1-ene;pentane is C=C(C)CC.C=CC(=C(C)C)c1ccc(CC)cc1/C(C)=N/C.CC.CC.CC1CC2(C1)CC(C)C2.CCCC.CCCC.CCCCC.
What is the InChIKey of butane;2,6-dimethylspiro[3.3]heptane;ethane;1-[5-ethyl-2-(4-methylpenta-1,3-dien-3-yl)phenyl]-N-methylethanimine;2-methylbut-1-ene;pentane?
The InChIKey is CCGURHATWYAMKX-ZZRRPEASSA-N. The full InChI is InChI=1S/C17H23N.C9H16.C5H10.C5H12.2C4H10.2C2H6/c1-7-14-9-10-16(15(8-2)12(3)4)17(11-14)13(5)18-6;1-7-3-9(4-7)5-8(2)6-9;1-4-5(2)3;1-3-5-4-2;2*1-3-4-2;2*1-2/h8-11H,2,7H2,1,3-6H3;7-8H,3-6H2,1-2H3;2,4H2,1,3H3;3-5H2,1-2H3;2*3-4H2,1-2H3;2*1-2H3/b18-13+;;;;;;;.
What are the key properties of butane;2,6-dimethylspiro[3.3]heptane;ethane;1-[5-ethyl-2-(4-methylpenta-1,3-dien-3-yl)phenyl]-N-methylethanimine;2-methylbut-1-ene;pentane?
butane;2,6-dimethylspiro[3.3]heptane;ethane;1-[5-ethyl-2-(4-methylpenta-1,3-dien-3-yl)phenyl]-N-methylethanimine;2-methylbut-1-ene;pentane has a molecular weight of 684.28 g/mol, XLogP of 17.33, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butane;2,6-dimethylspiro[3.3]heptane;ethane;1-[5-ethyl-2-(4-methylpenta-1,3-dien-3-yl)phenyl]-N-methylethanimine;2-methylbut-1-ene;pentane is sourced from PubChem (CID 145439539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).