but-1-ene;2,2-dimethylpropane;2-ethyl-1,1-dimethyl-3-(3-methylbut-3-en-2-yl)cyclopropane;2-methyl-3-methylidene-4-prop-2-enylsulfanylpent-1-ene;2-methylprop-1-ene;2,3,4-trimethylhex-1-ene

C44H84S — CID 142109916

IUPACbut-1-ene;2,2-dimethylpropane;2-ethyl-1,1-dimethyl-3-(3-methylbut-3-en-2-yl)cyclopropane;2-methyl-3-methylidene-4-prop-2-enylsulfanylpent-1-ene;2-methylprop-1-ene;2,3,4-trimethylhex-1-ene
SMILESC=C(C)C.C=C(C)C(C)C(C)CC.C=C(C)C(C)C1C(CC)C1(C)C.C=CCC.C=CCSC(C)C(=C)C(=C)C.CC(C)(C)C
InChIInChI=1S/C12H22.C10H16S.C9H18.C5H12.2C4H8/c1-7-10-11(12(10,5)6)9(4)8(2)3;1-6-7-11-10(5)9(4)8(2)3;1-6-8(4)9(5)7(2)3;1-5(2,3)4;1-4(2)3;1-3-4-2/h9-11H,2,7H2,1,3-6H3;6,10H,1-2,4,7H2,3,5H3;8-9H,2,6H2,1,3-5H3;1-4H3;1H2,2-3H3;3H,1,4H2,2H3
InChIKeySEHQQEIZVSZUFX-UHFFFAOYSA-N
MW645.22 g/mol
LogP15.77
Rot. Bonds12

About but-1-ene;2,2-dimethylpropane;2-ethyl-1,1-dimethyl-3-(3-methylbut-3-en-2-yl)cyclopropane;2-methyl-3-methylidene-4-prop-2-enylsulfanylpent-1-ene;2-methylprop-1-ene;2,3,4-trimethylhex-1-ene

but-1-ene;2,2-dimethylpropane;2-ethyl-1,1-dimethyl-3-(3-methylbut-3-en-2-yl)cyclopropane;2-methyl-3-methylidene-4-prop-2-enylsulfanylpent-1-ene;2-methylprop-1-ene;2,3,4-trimethylhex-1-ene (PubChem CID 142109916) has the molecular formula C44H84S and a molecular weight of 645.22 g/mol. Its IUPAC name is but-1-ene;2,2-dimethylpropane;2-ethyl-1,1-dimethyl-3-(3-methylbut-3-en-2-yl)cyclopropane;2-methyl-3-methylidene-4-prop-2-enylsulfanylpent-1-ene;2-methylprop-1-ene;2,3,4-trimethylhex-1-ene.

Molecular Properties

Compound Namebut-1-ene;2,2-dimethylpropane;2-ethyl-1,1-dimethyl-3-(3-methylbut-3-en-2-yl)cyclopropane;2-methyl-3-methylidene-4-prop-2-enylsulfanylpent-1-ene;2-methylprop-1-ene;2,3,4-trimethylhex-1-ene
PubChem CID142109916
Molecular FormulaC44H84S
Molecular Weight645.22 g/mol
Exact Mass644.63
IUPAC Namebut-1-ene;2,2-dimethylpropane;2-ethyl-1,1-dimethyl-3-(3-methylbut-3-en-2-yl)cyclopropane;2-methyl-3-methylidene-4-prop-2-enylsulfanylpent-1-ene;2-methylprop-1-ene;2,3,4-trimethylhex-1-ene
SMILESC=C(C)C.C=C(C)C(C)C(C)CC.C=C(C)C(C)C1C(CC)C1(C)C.C=CCC.C=CCSC(C)C(=C)C(=C)C.CC(C)(C)C
InChIInChI=1S/C12H22.C10H16S.C9H18.C5H12.2C4H8/c1-7-10-11(12(10,5)6)9(4)8(2)3;1-6-7-11-10(5)9(4)8(2)3;1-6-8(4)9(5)7(2)3;1-5(2,3)4;1-4(2)3;1-3-4-2/h9-11H,2,7H2,1,3-6H3;6,10H,1-2,4,7H2,3,5H3;8-9H,2,6H2,1,3-5H3;1-4H3;1H2,2-3H3;3H,1,4H2,2H3
InChIKeySEHQQEIZVSZUFX-UHFFFAOYSA-N
XLogP15.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.22
LogP ≤ 515.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze but-1-ene;2,2-dimethylpropane;2-ethyl-1,1-dimethyl-3-(3-methylbut-3-en-2-yl)cyclopropane;2-methyl-3-methylidene-4-prop-2-enylsulfanylpent-1-ene;2-methylprop-1-ene;2,3,4-trimethylhex-1-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of but-1-ene;2,2-dimethylpropane;2-ethyl-1,1-dimethyl-3-(3-methylbut-3-en-2-yl)cyclopropane;2-methyl-3-methylidene-4-prop-2-enylsulfanylpent-1-ene;2-methylprop-1-ene;2,3,4-trimethylhex-1-ene?
The IUPAC name of but-1-ene;2,2-dimethylpropane;2-ethyl-1,1-dimethyl-3-(3-methylbut-3-en-2-yl)cyclopropane;2-methyl-3-methylidene-4-prop-2-enylsulfanylpent-1-ene;2-methylprop-1-ene;2,3,4-trimethylhex-1-ene (CID 142109916) is but-1-ene;2,2-dimethylpropane;2-ethyl-1,1-dimethyl-3-(3-methylbut-3-en-2-yl)cyclopropane;2-methyl-3-methylidene-4-prop-2-enylsulfanylpent-1-ene;2-methylprop-1-ene;2,3,4-trimethylhex-1-ene.
What is the SMILES notation for but-1-ene;2,2-dimethylpropane;2-ethyl-1,1-dimethyl-3-(3-methylbut-3-en-2-yl)cyclopropane;2-methyl-3-methylidene-4-prop-2-enylsulfanylpent-1-ene;2-methylprop-1-ene;2,3,4-trimethylhex-1-ene?
The canonical SMILES for but-1-ene;2,2-dimethylpropane;2-ethyl-1,1-dimethyl-3-(3-methylbut-3-en-2-yl)cyclopropane;2-methyl-3-methylidene-4-prop-2-enylsulfanylpent-1-ene;2-methylprop-1-ene;2,3,4-trimethylhex-1-ene is C=C(C)C.C=C(C)C(C)C(C)CC.C=C(C)C(C)C1C(CC)C1(C)C.C=CCC.C=CCSC(C)C(=C)C(=C)C.CC(C)(C)C.
What is the InChIKey of but-1-ene;2,2-dimethylpropane;2-ethyl-1,1-dimethyl-3-(3-methylbut-3-en-2-yl)cyclopropane;2-methyl-3-methylidene-4-prop-2-enylsulfanylpent-1-ene;2-methylprop-1-ene;2,3,4-trimethylhex-1-ene?
The InChIKey is SEHQQEIZVSZUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22.C10H16S.C9H18.C5H12.2C4H8/c1-7-10-11(12(10,5)6)9(4)8(2)3;1-6-7-11-10(5)9(4)8(2)3;1-6-8(4)9(5)7(2)3;1-5(2,3)4;1-4(2)3;1-3-4-2/h9-11H,2,7H2,1,3-6H3;6,10H,1-2,4,7H2,3,5H3;8-9H,2,6H2,1,3-5H3;1-4H3;1H2,2-3H3;3H,1,4H2,2H3.
What are the key properties of but-1-ene;2,2-dimethylpropane;2-ethyl-1,1-dimethyl-3-(3-methylbut-3-en-2-yl)cyclopropane;2-methyl-3-methylidene-4-prop-2-enylsulfanylpent-1-ene;2-methylprop-1-ene;2,3,4-trimethylhex-1-ene?
but-1-ene;2,2-dimethylpropane;2-ethyl-1,1-dimethyl-3-(3-methylbut-3-en-2-yl)cyclopropane;2-methyl-3-methylidene-4-prop-2-enylsulfanylpent-1-ene;2-methylprop-1-ene;2,3,4-trimethylhex-1-ene has a molecular weight of 645.22 g/mol, XLogP of 15.77, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;2,2-dimethylpropane;2-ethyl-1,1-dimethyl-3-(3-methylbut-3-en-2-yl)cyclopropane;2-methyl-3-methylidene-4-prop-2-enylsulfanylpent-1-ene;2-methylprop-1-ene;2,3,4-trimethylhex-1-ene is sourced from PubChem (CID 142109916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).