1,4-dimethyl-12-(6-methylhept-5-en-2-yl)-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde

C25H36O2 — CID 72786469

IUPAC1,4-dimethyl-12-(6-methylhept-5-en-2-yl)-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde
SMILESCC(C)=CCCC(C)C1CCC2(C)CC3C(C)=CC(=O)C3C(C=O)=CCC12
InChIInChI=1S/C25H36O2/c1-16(2)7-6-8-17(3)20-11-12-25(5)14-21-18(4)13-23(27)24(21)19(15-26)9-10-22(20)25/h7,9,13,15,17,20-22,24H,6,8,10-12,14H2,1-5H3
InChIKeyYHDCEAQTLJKEIK-UHFFFAOYSA-N
MW368.56 g/mol
LogP6.08
Rot. Bonds5

About 1,4-dimethyl-12-(6-methylhept-5-en-2-yl)-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde

1,4-dimethyl-12-(6-methylhept-5-en-2-yl)-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde (PubChem CID 72786469) has the molecular formula C25H36O2 and a molecular weight of 368.56 g/mol. Its IUPAC name is 1,4-dimethyl-12-(6-methylhept-5-en-2-yl)-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde.

Molecular Properties

Compound Name1,4-dimethyl-12-(6-methylhept-5-en-2-yl)-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde
PubChem CID72786469
Molecular FormulaC25H36O2
Molecular Weight368.56 g/mol
Exact Mass368.27
IUPAC Name1,4-dimethyl-12-(6-methylhept-5-en-2-yl)-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde
SMILESCC(C)=CCCC(C)C1CCC2(C)CC3C(C)=CC(=O)C3C(C=O)=CCC12
InChIInChI=1S/C25H36O2/c1-16(2)7-6-8-17(3)20-11-12-25(5)14-21-18(4)13-23(27)24(21)19(15-26)9-10-22(20)25/h7,9,13,15,17,20-22,24H,6,8,10-12,14H2,1-5H3
InChIKeyYHDCEAQTLJKEIK-UHFFFAOYSA-N
XLogP6.08
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 56.08
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

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CID 14446658
(1S,7S,8Z,11R,12S)-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-3,8-dien-5-one
CID 15377906
6-epi-ophiobolin G
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Hypoestenone
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(1R,3E,7E,11S,12R)-Dolabella-3,7,18-Trien-9-One
CID 49831551
Ophiobolin G
CID 11314593
6-epi-ophiobolin N
CID 11152858
Edudione
CID 10357585
(1R,3S,7R,8E,11S,12R)-1,4-dimethyl-12-[(2S,3Z,5Z)-6-methyl-7-oxohepta-3,5-dien-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde
CID 168279239
(1R,3S,7R,8E,11S,12R)-12-[(2S,3Z,5Z)-7-hydroxy-6-methylhepta-3,5-dien-2-yl]-1,4-dimethyl-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde
CID 168286971
(3aR,5E,9Z,12aS)-3a,6-dimethyl-2-oxo-1-propan-2-ylidene-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene-10-carbaldehyde
CID 164620992

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-12-(6-methylhept-5-en-2-yl)-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde?
The IUPAC name of 1,4-dimethyl-12-(6-methylhept-5-en-2-yl)-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde (CID 72786469) is 1,4-dimethyl-12-(6-methylhept-5-en-2-yl)-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde.
What is the SMILES notation for 1,4-dimethyl-12-(6-methylhept-5-en-2-yl)-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde?
The canonical SMILES for 1,4-dimethyl-12-(6-methylhept-5-en-2-yl)-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde is CC(C)=CCCC(C)C1CCC2(C)CC3C(C)=CC(=O)C3C(C=O)=CCC12.
What is the InChIKey of 1,4-dimethyl-12-(6-methylhept-5-en-2-yl)-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde?
The InChIKey is YHDCEAQTLJKEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O2/c1-16(2)7-6-8-17(3)20-11-12-25(5)14-21-18(4)13-23(27)24(21)19(15-26)9-10-22(20)25/h7,9,13,15,17,20-22,24H,6,8,10-12,14H2,1-5H3.
What are the key properties of 1,4-dimethyl-12-(6-methylhept-5-en-2-yl)-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde?
1,4-dimethyl-12-(6-methylhept-5-en-2-yl)-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde has a molecular weight of 368.56 g/mol, XLogP of 6.08, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-12-(6-methylhept-5-en-2-yl)-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde is sourced from PubChem (CID 72786469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).