(2E,4E,6E,8E,10E,12E,14E)-15-(1,2-dihydroxy-2,6,6-trimethylcyclohexyl)-4,9,13-trimethylpentadeca-2,4,6,8,10,12,14-heptaenal

C54H76O6 — CID 126647164

IUPAC(2E,4E,6E,8E,10E,12E,14E)-15-(1,2-dihydroxy-2,6,6-trimethylcyclohexyl)-4,9,13-trimethylpentadeca-2,4,6,8,10,12,14-heptaenal
SMILESCC(/C=C/C=O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1(O)C(C)(C)CCCC1(C)O.CC(/C=C/C=O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1(O)C(C)(C)CCCC1(C)O
InChIInChI=1S/2C27H38O3/c2*1-22(12-7-8-13-23(2)16-10-21-28)14-9-15-24(3)17-20-27(30)25(4,5)18-11-19-26(27,6)29/h2*7-10,12-17,20-21,29-30H,11,18-19H2,1-6H3/b2*8-7+,14-9+,16-10+,20-17+,22-12+,23-13+,24-15+
InChIKeyUYOFZHHMSOSECO-KJKBDUBZSA-N
MW821.20 g/mol
LogP11.88
Rot. Bonds16

About (2E,4E,6E,8E,10E,12E,14E)-15-(1,2-dihydroxy-2,6,6-trimethylcyclohexyl)-4,9,13-trimethylpentadeca-2,4,6,8,10,12,14-heptaenal

(2E,4E,6E,8E,10E,12E,14E)-15-(1,2-dihydroxy-2,6,6-trimethylcyclohexyl)-4,9,13-trimethylpentadeca-2,4,6,8,10,12,14-heptaenal (PubChem CID 126647164) has the molecular formula C54H76O6 and a molecular weight of 821.20 g/mol. Its IUPAC name is (2E,4E,6E,8E,10E,12E,14E)-15-(1,2-dihydroxy-2,6,6-trimethylcyclohexyl)-4,9,13-trimethylpentadeca-2,4,6,8,10,12,14-heptaenal.

Molecular Properties

Compound Name(2E,4E,6E,8E,10E,12E,14E)-15-(1,2-dihydroxy-2,6,6-trimethylcyclohexyl)-4,9,13-trimethylpentadeca-2,4,6,8,10,12,14-heptaenal
PubChem CID126647164
Molecular FormulaC54H76O6
Molecular Weight821.20 g/mol
Exact Mass820.56
IUPAC Name(2E,4E,6E,8E,10E,12E,14E)-15-(1,2-dihydroxy-2,6,6-trimethylcyclohexyl)-4,9,13-trimethylpentadeca-2,4,6,8,10,12,14-heptaenal
SMILESCC(/C=C/C=O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1(O)C(C)(C)CCCC1(C)O.CC(/C=C/C=O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1(O)C(C)(C)CCCC1(C)O
InChIInChI=1S/2C27H38O3/c2*1-22(12-7-8-13-23(2)16-10-21-28)14-9-15-24(3)17-20-27(30)25(4,5)18-11-19-26(27,6)29/h2*7-10,12-17,20-21,29-30H,11,18-19H2,1-6H3/b2*8-7+,14-9+,16-10+,20-17+,22-12+,23-13+,24-15+
InChIKeyUYOFZHHMSOSECO-KJKBDUBZSA-N
XLogP11.88
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.20
LogP ≤ 511.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-(1,2-dihydroxy-2,6,6-trimethylcyclohexyl)-4,9,13-trimethylpentadeca-2,4,6,8,10,12,14-heptaenal with MolForge

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Related Compounds

(2Z,4E,6Z,8E,10Z,12E)-13-[(1R,2R)-1,2-dihydroxy-2,6,6-trimethylcyclohexyl]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenoic acid
CID 167698932
1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexane-1,2-diol
CID 5365936
4-methylocta-2,4,6-trienedial
CID 74956406
(2E,4E,6E,8E,10E,12E,14E)-15-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-4,9,13-trimethylpentadeca-2,4,6,8,10,12,14-heptaenal
CID 14235472
[(2R,3R,4S,5S,6S)-2,4,5-trihydroxy-6-methyloxan-3-yl] 5-[(1R,2R)-1,2-dihydroxy-2,6,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienoate
CID 162864571
ethyl (2E,4E,6E,8E,10E,12E)-2,6,11-trimethyl-14-oxotetradeca-2,4,6,8,10,12-hexaenoate
CID 102293193
(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27-heptamethyloctacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaenedial
CID 102290425
1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,6,6-trimethylcyclohexane-1,2,4-triol
CID 15298697
11-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9-dimethylundeca-2,4,6,8,10-pentaenal
CID 145089385
1-[(1E,3Z,5Z,7E,9Z,11E,13Z,15Z,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,6,6-trimethylcyclohexane-1,2,4-triol
CID 131751643
3,7,11-trimethyldodeca-2,4,6,8,10-pentaenal
CID 54453652
[(1S,3R,4R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,2R,4S)-4-[(Z)-hexadec-9-enoyl]oxy-1,2-dihydroxy-2,6,6-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,4-dihydroxy-3,5,5-trimethylcyclohexyl] heptadecanoate
CID 171120497

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E,10E,12E,14E)-15-(1,2-dihydroxy-2,6,6-trimethylcyclohexyl)-4,9,13-trimethylpentadeca-2,4,6,8,10,12,14-heptaenal?
The IUPAC name of (2E,4E,6E,8E,10E,12E,14E)-15-(1,2-dihydroxy-2,6,6-trimethylcyclohexyl)-4,9,13-trimethylpentadeca-2,4,6,8,10,12,14-heptaenal (CID 126647164) is (2E,4E,6E,8E,10E,12E,14E)-15-(1,2-dihydroxy-2,6,6-trimethylcyclohexyl)-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-(1,2-dihydroxy-2,6,6-trimethylcyclohexyl)-4,9,13-trimethylpentadeca-2,4,6,8,10,12,14-heptaenal?
The canonical SMILES for (2E,4E,6E,8E,10E,12E,14E)-15-(1,2-dihydroxy-2,6,6-trimethylcyclohexyl)-4,9,13-trimethylpentadeca-2,4,6,8,10,12,14-heptaenal is CC(/C=C/C=O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1(O)C(C)(C)CCCC1(C)O.CC(/C=C/C=O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1(O)C(C)(C)CCCC1(C)O.
What is the InChIKey of (2E,4E,6E,8E,10E,12E,14E)-15-(1,2-dihydroxy-2,6,6-trimethylcyclohexyl)-4,9,13-trimethylpentadeca-2,4,6,8,10,12,14-heptaenal?
The InChIKey is UYOFZHHMSOSECO-KJKBDUBZSA-N. The full InChI is InChI=1S/2C27H38O3/c2*1-22(12-7-8-13-23(2)16-10-21-28)14-9-15-24(3)17-20-27(30)25(4,5)18-11-19-26(27,6)29/h2*7-10,12-17,20-21,29-30H,11,18-19H2,1-6H3/b2*8-7+,14-9+,16-10+,20-17+,22-12+,23-13+,24-15+.
What are the key properties of (2E,4E,6E,8E,10E,12E,14E)-15-(1,2-dihydroxy-2,6,6-trimethylcyclohexyl)-4,9,13-trimethylpentadeca-2,4,6,8,10,12,14-heptaenal?
(2E,4E,6E,8E,10E,12E,14E)-15-(1,2-dihydroxy-2,6,6-trimethylcyclohexyl)-4,9,13-trimethylpentadeca-2,4,6,8,10,12,14-heptaenal has a molecular weight of 821.20 g/mol, XLogP of 11.88, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E,10E,12E,14E)-15-(1,2-dihydroxy-2,6,6-trimethylcyclohexyl)-4,9,13-trimethylpentadeca-2,4,6,8,10,12,14-heptaenal is sourced from PubChem (CID 126647164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).