1,4-dimethyl-12-(6-methylhepta-3,5-dien-2-yl)-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde

C25H34O2 — CID 72786446

IUPAC1,4-dimethyl-12-(6-methylhepta-3,5-dien-2-yl)-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde
SMILESCC(C)=CC=CC(C)C1CCC2(C)CC3C(C)=CC(=O)C3C(C=O)=CCC12
InChIInChI=1S/C25H34O2/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/h6-9,13,15,17,20-22,24H,10-12,14H2,1-5H3
InChIKeyRKNMPQSLAZUFIT-UHFFFAOYSA-N
MW366.55 g/mol
LogP5.86
Rot. Bonds4

About 1,4-dimethyl-12-(6-methylhepta-3,5-dien-2-yl)-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde

1,4-dimethyl-12-(6-methylhepta-3,5-dien-2-yl)-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde (PubChem CID 72786446) has the molecular formula C25H34O2 and a molecular weight of 366.55 g/mol. Its IUPAC name is 1,4-dimethyl-12-(6-methylhepta-3,5-dien-2-yl)-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde.

Molecular Properties

Compound Name1,4-dimethyl-12-(6-methylhepta-3,5-dien-2-yl)-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde
PubChem CID72786446
Molecular FormulaC25H34O2
Molecular Weight366.55 g/mol
Exact Mass366.26
IUPAC Name1,4-dimethyl-12-(6-methylhepta-3,5-dien-2-yl)-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde
SMILESCC(C)=CC=CC(C)C1CCC2(C)CC3C(C)=CC(=O)C3C(C=O)=CCC12
InChIInChI=1S/C25H34O2/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/h6-9,13,15,17,20-22,24H,10-12,14H2,1-5H3
InChIKeyRKNMPQSLAZUFIT-UHFFFAOYSA-N
XLogP5.86
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.55
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-12-(6-methylhepta-3,5-dien-2-yl)-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde?
The IUPAC name of 1,4-dimethyl-12-(6-methylhepta-3,5-dien-2-yl)-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde (CID 72786446) is 1,4-dimethyl-12-(6-methylhepta-3,5-dien-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-methylhepta-3,5-dien-2-yl)-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde?
The canonical SMILES for 1,4-dimethyl-12-(6-methylhepta-3,5-dien-2-yl)-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde is CC(C)=CC=CC(C)C1CCC2(C)CC3C(C)=CC(=O)C3C(C=O)=CCC12.
What is the InChIKey of 1,4-dimethyl-12-(6-methylhepta-3,5-dien-2-yl)-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde?
The InChIKey is RKNMPQSLAZUFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O2/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/h6-9,13,15,17,20-22,24H,10-12,14H2,1-5H3.
What are the key properties of 1,4-dimethyl-12-(6-methylhepta-3,5-dien-2-yl)-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde?
1,4-dimethyl-12-(6-methylhepta-3,5-dien-2-yl)-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde has a molecular weight of 366.55 g/mol, XLogP of 5.86, 4 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-methylhepta-3,5-dien-2-yl)-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde is sourced from PubChem (CID 72786446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).