6-methyl-2-(7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)hept-5-enal

C30H46O2 — CID 14486853

IUPAC6-methyl-2-(7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)hept-5-enal
SMILESCC(C)=CCCC(C=O)C1CCC2(C)C3CCC4C(C)(C)C(=O)CCC45CC35CCC12C
InChIInChI=1S/C30H46O2/c1-20(2)8-7-9-21(18-31)22-12-14-28(6)24-11-10-23-26(3,4)25(32)13-15-29(23)19-30(24,29)17-16-27(22,28)5/h8,18,21-24H,7,9-17,19H2,1-6H3
InChIKeyONSRPEFIZJATHF-UHFFFAOYSA-N
MW438.70 g/mol
LogP7.56
Rot. Bonds5

About 6-methyl-2-(7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)hept-5-enal

6-methyl-2-(7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)hept-5-enal (PubChem CID 14486853) has the molecular formula C30H46O2 and a molecular weight of 438.70 g/mol. Its IUPAC name is 6-methyl-2-(7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)hept-5-enal.

Molecular Properties

Compound Name6-methyl-2-(7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)hept-5-enal
PubChem CID14486853
Molecular FormulaC30H46O2
Molecular Weight438.70 g/mol
Exact Mass438.35
IUPAC Name6-methyl-2-(7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)hept-5-enal
SMILESCC(C)=CCCC(C=O)C1CCC2(C)C3CCC4C(C)(C)C(=O)CCC45CC35CCC12C
InChIInChI=1S/C30H46O2/c1-20(2)8-7-9-21(18-31)22-12-14-28(6)24-11-10-23-26(3,4)25(32)13-15-29(23)19-30(24,29)17-16-27(22,28)5/h8,18,21-24H,7,9-17,19H2,1-6H3
InChIKeyONSRPEFIZJATHF-UHFFFAOYSA-N
XLogP7.56
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.70
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-6-methyl-2-[(1S,3R,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-5-enal
CID 163073050
(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
methyl 2-methyl-6-(7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)hept-2-enoate
CID 162998984
(1S,3R,12S,15R,16R)-15-[(2R)-5-hydroxy-6-methylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 44511353
(1S,3R,8R,12S,15R,16R)-7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 162955413
(1R,3S,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-5,5,6-trimethylhept-6-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 162904133
(1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-5,5,6-trimethylhept-6-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 101306798
(Z,5R,6S)-5-acetyloxy-2-methyl-6-[(1S,3R,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoic acid
CID 163018362
15-(6-hydroxy-6-methylhept-4-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 73024218
(1S,3R,12S,15R,16R)-15-[(E,2S)-3,6-dihydroxy-6-methylhept-4-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 162852227
(1S,3R,8S,11S,12S,15R,16R)-15-[(E,2S,3R)-3,6-dihydroxy-6-methylhept-4-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 636706
(1R,3S,8R,11S,12S,15R,16S)-15-[(2R,6S)-7-hydroxy-6-methyl-5-methylideneheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 162891805

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)hept-5-enal?
The IUPAC name of 6-methyl-2-(7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)hept-5-enal (CID 14486853) is 6-methyl-2-(7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)hept-5-enal.
What is the SMILES notation for 6-methyl-2-(7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)hept-5-enal?
The canonical SMILES for 6-methyl-2-(7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)hept-5-enal is CC(C)=CCCC(C=O)C1CCC2(C)C3CCC4C(C)(C)C(=O)CCC45CC35CCC12C.
What is the InChIKey of 6-methyl-2-(7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)hept-5-enal?
The InChIKey is ONSRPEFIZJATHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O2/c1-20(2)8-7-9-21(18-31)22-12-14-28(6)24-11-10-23-26(3,4)25(32)13-15-29(23)19-30(24,29)17-16-27(22,28)5/h8,18,21-24H,7,9-17,19H2,1-6H3.
What are the key properties of 6-methyl-2-(7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)hept-5-enal?
6-methyl-2-(7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)hept-5-enal has a molecular weight of 438.70 g/mol, XLogP of 7.56, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)hept-5-enal is sourced from PubChem (CID 14486853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).