15-but-3-enyl-2,16-dimethyl-15-(3-methylbut-1-en-2-yl)tetracyclo[9.7.0.02,8.012,16]octadeca-3,7-diene

C29H44 — CID 165145112

IUPAC15-but-3-enyl-2,16-dimethyl-15-(3-methylbut-1-en-2-yl)tetracyclo[9.7.0.02,8.012,16]octadeca-3,7-diene
SMILESC=CCCC1(C(=C)C(C)C)CCC2C3CCC4=CCCC=CC4(C)C3CCC21C
InChIInChI=1S/C29H44/c1-7-8-18-29(22(4)21(2)3)20-16-26-24-14-13-23-12-10-9-11-17-27(23,5)25(24)15-19-28(26,29)6/h7,11-12,17,21,24-26H,1,4,8-10,13-16,18-20H2,2-3,5-6H3
InChIKeyCYHZNUDELIEJPB-UHFFFAOYSA-N
MW392.67 g/mol
LogP8.67
Rot. Bonds5

About 15-but-3-enyl-2,16-dimethyl-15-(3-methylbut-1-en-2-yl)tetracyclo[9.7.0.02,8.012,16]octadeca-3,7-diene

15-but-3-enyl-2,16-dimethyl-15-(3-methylbut-1-en-2-yl)tetracyclo[9.7.0.02,8.012,16]octadeca-3,7-diene (PubChem CID 165145112) has the molecular formula C29H44 and a molecular weight of 392.67 g/mol. Its IUPAC name is 15-but-3-enyl-2,16-dimethyl-15-(3-methylbut-1-en-2-yl)tetracyclo[9.7.0.02,8.012,16]octadeca-3,7-diene.

Molecular Properties

Compound Name15-but-3-enyl-2,16-dimethyl-15-(3-methylbut-1-en-2-yl)tetracyclo[9.7.0.02,8.012,16]octadeca-3,7-diene
PubChem CID165145112
Molecular FormulaC29H44
Molecular Weight392.67 g/mol
Exact Mass392.34
IUPAC Name15-but-3-enyl-2,16-dimethyl-15-(3-methylbut-1-en-2-yl)tetracyclo[9.7.0.02,8.012,16]octadeca-3,7-diene
SMILESC=CCCC1(C(=C)C(C)C)CCC2C3CCC4=CCCC=CC4(C)C3CCC21C
InChIInChI=1S/C29H44/c1-7-8-18-29(22(4)21(2)3)20-16-26-24-14-13-23-12-10-9-11-17-27(23,5)25(24)15-19-28(26,29)6/h7,11-12,17,21,24-26H,1,4,8-10,13-16,18-20H2,2-3,5-6H3
InChIKeyCYHZNUDELIEJPB-UHFFFAOYSA-N
XLogP8.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.67
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

17-but-3-enyl-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 165145203
(8R,9R,10R,13S,14S)-10,13-dimethyl-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol
CID 67025032
(8R,9S,10R,13S,14S)-10,13-dimethyl-17-propanoyloxy-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 142778436
but-1-ene;ethane;10,13,17,17-tetramethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 164574355
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene
CID 22800032
cyanomethyl (8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(2,2,3,3-tetramethylcyclopropanecarbonyl)oxy-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 68899014
[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2-trimethylsilyloxyethyl)-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] N-ethylcarbamate
CID 154148511
[(8R,9S,10R,13S,14S)-10-methyl-4,7,8,9,11,12,14,17-octahydro-3H-cyclopenta[a]phenanthren-13-yl]methanediol
CID 69398815
2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]propanoic acid
CID 154250262
(8S,9S,10R,11S,13S,14S,17S)-17-(2-hydroxyethyl)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-11,17-diol
CID 141124295
[(8R,9S,10R,13R,14S)-17-amino-10-methyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthren-13-yl]methanol
CID 69398822
(8S,9S,10R,13S,14S,17S)-17-[(2S)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 11441261

Frequently Asked Questions

What is the IUPAC name of 15-but-3-enyl-2,16-dimethyl-15-(3-methylbut-1-en-2-yl)tetracyclo[9.7.0.02,8.012,16]octadeca-3,7-diene?
The IUPAC name of 15-but-3-enyl-2,16-dimethyl-15-(3-methylbut-1-en-2-yl)tetracyclo[9.7.0.02,8.012,16]octadeca-3,7-diene (CID 165145112) is 15-but-3-enyl-2,16-dimethyl-15-(3-methylbut-1-en-2-yl)tetracyclo[9.7.0.02,8.012,16]octadeca-3,7-diene.
What is the SMILES notation for 15-but-3-enyl-2,16-dimethyl-15-(3-methylbut-1-en-2-yl)tetracyclo[9.7.0.02,8.012,16]octadeca-3,7-diene?
The canonical SMILES for 15-but-3-enyl-2,16-dimethyl-15-(3-methylbut-1-en-2-yl)tetracyclo[9.7.0.02,8.012,16]octadeca-3,7-diene is C=CCCC1(C(=C)C(C)C)CCC2C3CCC4=CCCC=CC4(C)C3CCC21C.
What is the InChIKey of 15-but-3-enyl-2,16-dimethyl-15-(3-methylbut-1-en-2-yl)tetracyclo[9.7.0.02,8.012,16]octadeca-3,7-diene?
The InChIKey is CYHZNUDELIEJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44/c1-7-8-18-29(22(4)21(2)3)20-16-26-24-14-13-23-12-10-9-11-17-27(23,5)25(24)15-19-28(26,29)6/h7,11-12,17,21,24-26H,1,4,8-10,13-16,18-20H2,2-3,5-6H3.
What are the key properties of 15-but-3-enyl-2,16-dimethyl-15-(3-methylbut-1-en-2-yl)tetracyclo[9.7.0.02,8.012,16]octadeca-3,7-diene?
15-but-3-enyl-2,16-dimethyl-15-(3-methylbut-1-en-2-yl)tetracyclo[9.7.0.02,8.012,16]octadeca-3,7-diene has a molecular weight of 392.67 g/mol, XLogP of 8.67, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 15-but-3-enyl-2,16-dimethyl-15-(3-methylbut-1-en-2-yl)tetracyclo[9.7.0.02,8.012,16]octadeca-3,7-diene is sourced from PubChem (CID 165145112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).