5-methyl-4-(6-methylhept-5-en-2-yl)-8-methylidenetricyclo[7.5.0.01,5]tetradec-12-ene-12-carboxylic acid

C25H38O2 — CID 163093700

IUPAC5-methyl-4-(6-methylhept-5-en-2-yl)-8-methylidenetricyclo[7.5.0.01,5]tetradec-12-ene-12-carboxylic acid
SMILESC=C1CCC2(C)C(C(C)CCC=C(C)C)CCC23CC=C(C(=O)O)CCC13
InChIInChI=1S/C25H38O2/c1-17(2)7-6-8-18(3)21-13-16-25-15-12-20(23(26)27)9-10-22(25)19(4)11-14-24(21,25)5/h7,12,18,21-22H,4,6,8-11,13-16H2,1-3,5H3,(H,26,27)
InChIKeyJTMVWFPVJNHYAJ-UHFFFAOYSA-N
MW370.58 g/mol
LogP6.93
Rot. Bonds5

About 5-methyl-4-(6-methylhept-5-en-2-yl)-8-methylidenetricyclo[7.5.0.01,5]tetradec-12-ene-12-carboxylic acid

5-methyl-4-(6-methylhept-5-en-2-yl)-8-methylidenetricyclo[7.5.0.01,5]tetradec-12-ene-12-carboxylic acid (PubChem CID 163093700) has the molecular formula C25H38O2 and a molecular weight of 370.58 g/mol. Its IUPAC name is 5-methyl-4-(6-methylhept-5-en-2-yl)-8-methylidenetricyclo[7.5.0.01,5]tetradec-12-ene-12-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-(6-methylhept-5-en-2-yl)-8-methylidenetricyclo[7.5.0.01,5]tetradec-12-ene-12-carboxylic acid
PubChem CID163093700
Molecular FormulaC25H38O2
Molecular Weight370.58 g/mol
Exact Mass370.29
IUPAC Name5-methyl-4-(6-methylhept-5-en-2-yl)-8-methylidenetricyclo[7.5.0.01,5]tetradec-12-ene-12-carboxylic acid
SMILESC=C1CCC2(C)C(C(C)CCC=C(C)C)CCC23CC=C(C(=O)O)CCC13
InChIInChI=1S/C25H38O2/c1-17(2)7-6-8-18(3)21-13-16-25-15-12-20(23(26)27)9-10-22(25)19(4)11-14-24(21,25)5/h7,12,18,21-22H,4,6,8-11,13-16H2,1-3,5H3,(H,26,27)
InChIKeyJTMVWFPVJNHYAJ-UHFFFAOYSA-N
XLogP6.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.58
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-4-(6-methylhept-5-en-2-yl)cyclohexene-1-carboxylic acid
CID 162944174
3-[(3R,3aR,5aS,6S,7S,9bR)-3a,6,9b-trimethyl-3-[(2R)-6-methylhept-5-en-2-yl]-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
CID 11259251
[(3S,8S,9R,10S,13S,14R,17S)-4,4,9,13,14-pentamethyl-17-[(2S)-6-methylhept-5-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 14587398
7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-en-6-ol
CID 14137684
(3S,5R,9S,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylhept-5-en-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162912002
(1S,3R,8R,11S,12S,15R,16S)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 163000437
(17S)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 102059660
(1S,3R,6S,7S,9S,11S,12S,15R,16R)-12,16-dimethyl-15-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,7,9-triol
CID 10574688
(10S,13S,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 22814805
(10S,13R)-4,4,13,14-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 146675237
(10S,13S,14R,17R)-3-bromo-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 22849762
6-[(5S,9S,10R,13S,14S,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 129316910

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(6-methylhept-5-en-2-yl)-8-methylidenetricyclo[7.5.0.01,5]tetradec-12-ene-12-carboxylic acid?
The IUPAC name of 5-methyl-4-(6-methylhept-5-en-2-yl)-8-methylidenetricyclo[7.5.0.01,5]tetradec-12-ene-12-carboxylic acid (CID 163093700) is 5-methyl-4-(6-methylhept-5-en-2-yl)-8-methylidenetricyclo[7.5.0.01,5]tetradec-12-ene-12-carboxylic acid.
What is the SMILES notation for 5-methyl-4-(6-methylhept-5-en-2-yl)-8-methylidenetricyclo[7.5.0.01,5]tetradec-12-ene-12-carboxylic acid?
The canonical SMILES for 5-methyl-4-(6-methylhept-5-en-2-yl)-8-methylidenetricyclo[7.5.0.01,5]tetradec-12-ene-12-carboxylic acid is C=C1CCC2(C)C(C(C)CCC=C(C)C)CCC23CC=C(C(=O)O)CCC13.
What is the InChIKey of 5-methyl-4-(6-methylhept-5-en-2-yl)-8-methylidenetricyclo[7.5.0.01,5]tetradec-12-ene-12-carboxylic acid?
The InChIKey is JTMVWFPVJNHYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O2/c1-17(2)7-6-8-18(3)21-13-16-25-15-12-20(23(26)27)9-10-22(25)19(4)11-14-24(21,25)5/h7,12,18,21-22H,4,6,8-11,13-16H2,1-3,5H3,(H,26,27).
What are the key properties of 5-methyl-4-(6-methylhept-5-en-2-yl)-8-methylidenetricyclo[7.5.0.01,5]tetradec-12-ene-12-carboxylic acid?
5-methyl-4-(6-methylhept-5-en-2-yl)-8-methylidenetricyclo[7.5.0.01,5]tetradec-12-ene-12-carboxylic acid has a molecular weight of 370.58 g/mol, XLogP of 6.93, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(6-methylhept-5-en-2-yl)-8-methylidenetricyclo[7.5.0.01,5]tetradec-12-ene-12-carboxylic acid is sourced from PubChem (CID 163093700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).