(2E,4E,6E,8E,10E,12E,14E)-15-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-4,9,13-trimethylpentadeca-2,4,6,8,10,12,14-heptaenal

C27H36O2 — CID 87443544

IUPAC(2E,4E,6E,8E,10E,12E,14E)-15-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-4,9,13-trimethylpentadeca-2,4,6,8,10,12,14-heptaenal
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=O)C(C)(C)CC(O)C1
InChIInChI=1S/C27H36O2/c1-21(11-7-8-12-22(2)15-10-18-28)13-9-14-23(3)16-17-26-24(4)19-25(29)20-27(26,5)6/h7-18,25,29H,19-20H2,1-6H3/b8-7+,13-9+,15-10+,17-16+,21-11+,22-12+,23-14+
InChIKeyHQPQTQQUHPFUOA-JNOJMRGUSA-N
MW392.58 g/mol
LogP6.75
Rot. Bonds8

About (2E,4E,6E,8E,10E,12E,14E)-15-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-4,9,13-trimethylpentadeca-2,4,6,8,10,12,14-heptaenal

(2E,4E,6E,8E,10E,12E,14E)-15-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-4,9,13-trimethylpentadeca-2,4,6,8,10,12,14-heptaenal (PubChem CID 87443544) has the molecular formula C27H36O2 and a molecular weight of 392.58 g/mol. Its IUPAC name is (2E,4E,6E,8E,10E,12E,14E)-15-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-4,9,13-trimethylpentadeca-2,4,6,8,10,12,14-heptaenal.

Molecular Properties

Compound Name(2E,4E,6E,8E,10E,12E,14E)-15-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-4,9,13-trimethylpentadeca-2,4,6,8,10,12,14-heptaenal
PubChem CID87443544
Molecular FormulaC27H36O2
Molecular Weight392.58 g/mol
Exact Mass392.27
IUPAC Name(2E,4E,6E,8E,10E,12E,14E)-15-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-4,9,13-trimethylpentadeca-2,4,6,8,10,12,14-heptaenal
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=O)C(C)(C)CC(O)C1
InChIInChI=1S/C27H36O2/c1-21(11-7-8-12-22(2)15-10-18-28)13-9-14-23(3)16-17-26-24(4)19-25(29)20-27(26,5)6/h7-18,25,29H,19-20H2,1-6H3/b8-7+,13-9+,15-10+,17-16+,21-11+,22-12+,23-14+
InChIKeyHQPQTQQUHPFUOA-JNOJMRGUSA-N
XLogP6.75
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.58
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2E,4E,6E,8E,10E,12E,14E)-15-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-4,9,13-trimethylpentadeca-2,4,6,8,10,12,14-heptaenal with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E,10E,12E,14E)-15-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-4,9,13-trimethylpentadeca-2,4,6,8,10,12,14-heptaenal?
The IUPAC name of (2E,4E,6E,8E,10E,12E,14E)-15-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-4,9,13-trimethylpentadeca-2,4,6,8,10,12,14-heptaenal (CID 87443544) is (2E,4E,6E,8E,10E,12E,14E)-15-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-4,9,13-trimethylpentadeca-2,4,6,8,10,12,14-heptaenal.
What is the SMILES notation for (2E,4E,6E,8E,10E,12E,14E)-15-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-4,9,13-trimethylpentadeca-2,4,6,8,10,12,14-heptaenal?
The canonical SMILES for (2E,4E,6E,8E,10E,12E,14E)-15-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-4,9,13-trimethylpentadeca-2,4,6,8,10,12,14-heptaenal is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=O)C(C)(C)CC(O)C1.
What is the InChIKey of (2E,4E,6E,8E,10E,12E,14E)-15-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-4,9,13-trimethylpentadeca-2,4,6,8,10,12,14-heptaenal?
The InChIKey is HQPQTQQUHPFUOA-JNOJMRGUSA-N. The full InChI is InChI=1S/C27H36O2/c1-21(11-7-8-12-22(2)15-10-18-28)13-9-14-23(3)16-17-26-24(4)19-25(29)20-27(26,5)6/h7-18,25,29H,19-20H2,1-6H3/b8-7+,13-9+,15-10+,17-16+,21-11+,22-12+,23-14+.
What are the key properties of (2E,4E,6E,8E,10E,12E,14E)-15-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-4,9,13-trimethylpentadeca-2,4,6,8,10,12,14-heptaenal?
(2E,4E,6E,8E,10E,12E,14E)-15-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-4,9,13-trimethylpentadeca-2,4,6,8,10,12,14-heptaenal has a molecular weight of 392.58 g/mol, XLogP of 6.75, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E,10E,12E,14E)-15-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-4,9,13-trimethylpentadeca-2,4,6,8,10,12,14-heptaenal is sourced from PubChem (CID 87443544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).