2-[(1R,3E,7E,11E)-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]prop-2-enal

C20H30O — CID 11822265

IUPAC2-[(1R,3E,7E,11E)-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]prop-2-enal
SMILESC=C(C=O)[C@H]1C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC1
InChIInChI=1S/C20H30O/c1-16-7-5-9-17(2)11-13-20(19(4)15-21)14-12-18(3)10-6-8-16/h7,10-11,15,20H,4-6,8-9,12-14H2,1-3H3/b16-7+,17-11+,18-10+/t20-/m0/s1
InChIKeyYVPDVEMKKLARPZ-JTSWHKSPSA-N
MW286.46 g/mol
LogP5.94
Rot. Bonds2

About 2-[(1R,3E,7E,11E)-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]prop-2-enal

2-[(1R,3E,7E,11E)-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]prop-2-enal (PubChem CID 11822265) has the molecular formula C20H30O and a molecular weight of 286.46 g/mol. Its IUPAC name is 2-[(1R,3E,7E,11E)-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]prop-2-enal.

Molecular Properties

Compound Name2-[(1R,3E,7E,11E)-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]prop-2-enal
PubChem CID11822265
Molecular FormulaC20H30O
Molecular Weight286.46 g/mol
Exact Mass286.23
IUPAC Name2-[(1R,3E,7E,11E)-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]prop-2-enal
SMILESC=C(C=O)[C@H]1C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC1
InChIInChI=1S/C20H30O/c1-16-7-5-9-17(2)11-13-20(19(4)15-21)14-12-18(3)10-6-8-16/h7,10-11,15,20H,4-6,8-9,12-14H2,1-3H3/b16-7+,17-11+,18-10+/t20-/m0/s1
InChIKeyYVPDVEMKKLARPZ-JTSWHKSPSA-N
XLogP5.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.46
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[(1R,3E,7E,11E)-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]prop-2-enal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3E,7E,11E)-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]prop-2-enal?
The IUPAC name of 2-[(1R,3E,7E,11E)-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]prop-2-enal (CID 11822265) is 2-[(1R,3E,7E,11E)-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]prop-2-enal.
What is the SMILES notation for 2-[(1R,3E,7E,11E)-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]prop-2-enal?
The canonical SMILES for 2-[(1R,3E,7E,11E)-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]prop-2-enal is C=C(C=O)[C@H]1C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC1.
What is the InChIKey of 2-[(1R,3E,7E,11E)-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]prop-2-enal?
The InChIKey is YVPDVEMKKLARPZ-JTSWHKSPSA-N. The full InChI is InChI=1S/C20H30O/c1-16-7-5-9-17(2)11-13-20(19(4)15-21)14-12-18(3)10-6-8-16/h7,10-11,15,20H,4-6,8-9,12-14H2,1-3H3/b16-7+,17-11+,18-10+/t20-/m0/s1.
What are the key properties of 2-[(1R,3E,7E,11E)-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]prop-2-enal?
2-[(1R,3E,7E,11E)-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]prop-2-enal has a molecular weight of 286.46 g/mol, XLogP of 5.94, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3E,7E,11E)-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]prop-2-enal is sourced from PubChem (CID 11822265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).