[(E,6S)-6,12-dimethyltridec-8-en-5-yl] (2E,4E,6E,8E,10E)-12,15-dihydroxy-13-(hydroxymethyl)-4,10-dimethylhexadeca-2,4,6,8,10-pentaenoate

C34H56O5 — CID 130238883

IUPAC[(E,6S)-6,12-dimethyltridec-8-en-5-yl] (2E,4E,6E,8E,10E)-12,15-dihydroxy-13-(hydroxymethyl)-4,10-dimethylhexadeca-2,4,6,8,10-pentaenoate
SMILESCCCCC(OC(=O)/C=C/C(C)=C/C=C/C=C/C(C)=C/C(O)C(CO)CC(C)O)[C@@H](C)C/C=C/CCC(C)C
InChIInChI=1S/C34H56O5/c1-8-9-20-33(29(6)19-15-10-12-16-26(2)3)39-34(38)22-21-27(4)17-13-11-14-18-28(5)23-32(37)31(25-35)24-30(7)36/h10-11,13-15,17-18,21-23,26,29-33,35-37H,8-9,12,16,19-20,24-25H2,1-7H3/b13-11+,15-10+,18-14+,22-21+,27-17+,28-23+/t29-,30?,31?,32?,33?/m0/s1
InChIKeyUSIIDDGZKVABDV-USPDMMDQSA-N
MW544.82 g/mol
LogP7.41
Rot. Bonds20

About [(E,6S)-6,12-dimethyltridec-8-en-5-yl] (2E,4E,6E,8E,10E)-12,15-dihydroxy-13-(hydroxymethyl)-4,10-dimethylhexadeca-2,4,6,8,10-pentaenoate

[(E,6S)-6,12-dimethyltridec-8-en-5-yl] (2E,4E,6E,8E,10E)-12,15-dihydroxy-13-(hydroxymethyl)-4,10-dimethylhexadeca-2,4,6,8,10-pentaenoate (PubChem CID 130238883) has the molecular formula C34H56O5 and a molecular weight of 544.82 g/mol. Its IUPAC name is [(E,6S)-6,12-dimethyltridec-8-en-5-yl] (2E,4E,6E,8E,10E)-12,15-dihydroxy-13-(hydroxymethyl)-4,10-dimethylhexadeca-2,4,6,8,10-pentaenoate.

Molecular Properties

Compound Name[(E,6S)-6,12-dimethyltridec-8-en-5-yl] (2E,4E,6E,8E,10E)-12,15-dihydroxy-13-(hydroxymethyl)-4,10-dimethylhexadeca-2,4,6,8,10-pentaenoate
PubChem CID130238883
Molecular FormulaC34H56O5
Molecular Weight544.82 g/mol
Exact Mass544.41
IUPAC Name[(E,6S)-6,12-dimethyltridec-8-en-5-yl] (2E,4E,6E,8E,10E)-12,15-dihydroxy-13-(hydroxymethyl)-4,10-dimethylhexadeca-2,4,6,8,10-pentaenoate
SMILESCCCCC(OC(=O)/C=C/C(C)=C/C=C/C=C/C(C)=C/C(O)C(CO)CC(C)O)[C@@H](C)C/C=C/CCC(C)C
InChIInChI=1S/C34H56O5/c1-8-9-20-33(29(6)19-15-10-12-16-26(2)3)39-34(38)22-21-27(4)17-13-11-14-18-28(5)23-32(37)31(25-35)24-30(7)36/h10-11,13-15,17-18,21-23,26,29-33,35-37H,8-9,12,16,19-20,24-25H2,1-7H3/b13-11+,15-10+,18-14+,22-21+,27-17+,28-23+/t29-,30?,31?,32?,33?/m0/s1
InChIKeyUSIIDDGZKVABDV-USPDMMDQSA-N
XLogP7.41
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.82
LogP ≤ 57.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(E,6S)-6,12-dimethyltridec-8-en-5-yl] (2E,4E,6E,8E,10E)-12,15-dihydroxy-13-(hydroxymethyl)-4,10-dimethylhexadeca-2,4,6,8,10-pentaenoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E,6S)-6,12-dimethyltridec-8-en-5-yl] (2E,4E,6E,8E,10E)-12,15-dihydroxy-13-(hydroxymethyl)-4,10-dimethylhexadeca-2,4,6,8,10-pentaenoate?
The IUPAC name of [(E,6S)-6,12-dimethyltridec-8-en-5-yl] (2E,4E,6E,8E,10E)-12,15-dihydroxy-13-(hydroxymethyl)-4,10-dimethylhexadeca-2,4,6,8,10-pentaenoate (CID 130238883) is [(E,6S)-6,12-dimethyltridec-8-en-5-yl] (2E,4E,6E,8E,10E)-12,15-dihydroxy-13-(hydroxymethyl)-4,10-dimethylhexadeca-2,4,6,8,10-pentaenoate.
What is the SMILES notation for [(E,6S)-6,12-dimethyltridec-8-en-5-yl] (2E,4E,6E,8E,10E)-12,15-dihydroxy-13-(hydroxymethyl)-4,10-dimethylhexadeca-2,4,6,8,10-pentaenoate?
The canonical SMILES for [(E,6S)-6,12-dimethyltridec-8-en-5-yl] (2E,4E,6E,8E,10E)-12,15-dihydroxy-13-(hydroxymethyl)-4,10-dimethylhexadeca-2,4,6,8,10-pentaenoate is CCCCC(OC(=O)/C=C/C(C)=C/C=C/C=C/C(C)=C/C(O)C(CO)CC(C)O)[C@@H](C)C/C=C/CCC(C)C.
What is the InChIKey of [(E,6S)-6,12-dimethyltridec-8-en-5-yl] (2E,4E,6E,8E,10E)-12,15-dihydroxy-13-(hydroxymethyl)-4,10-dimethylhexadeca-2,4,6,8,10-pentaenoate?
The InChIKey is USIIDDGZKVABDV-USPDMMDQSA-N. The full InChI is InChI=1S/C34H56O5/c1-8-9-20-33(29(6)19-15-10-12-16-26(2)3)39-34(38)22-21-27(4)17-13-11-14-18-28(5)23-32(37)31(25-35)24-30(7)36/h10-11,13-15,17-18,21-23,26,29-33,35-37H,8-9,12,16,19-20,24-25H2,1-7H3/b13-11+,15-10+,18-14+,22-21+,27-17+,28-23+/t29-,30?,31?,32?,33?/m0/s1.
What are the key properties of [(E,6S)-6,12-dimethyltridec-8-en-5-yl] (2E,4E,6E,8E,10E)-12,15-dihydroxy-13-(hydroxymethyl)-4,10-dimethylhexadeca-2,4,6,8,10-pentaenoate?
[(E,6S)-6,12-dimethyltridec-8-en-5-yl] (2E,4E,6E,8E,10E)-12,15-dihydroxy-13-(hydroxymethyl)-4,10-dimethylhexadeca-2,4,6,8,10-pentaenoate has a molecular weight of 544.82 g/mol, XLogP of 7.41, 20 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,6S)-6,12-dimethyltridec-8-en-5-yl] (2E,4E,6E,8E,10E)-12,15-dihydroxy-13-(hydroxymethyl)-4,10-dimethylhexadeca-2,4,6,8,10-pentaenoate is sourced from PubChem (CID 130238883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).