1-[(1R,6S)-6-[(1E,3E)-5-hydroxytrideca-1,3-dienyl]cyclohex-3-en-1-yl]pentane-1,5-diol

C24H42O3 — CID 14851406

IUPAC1-[(1R,6S)-6-[(1E,3E)-5-hydroxytrideca-1,3-dienyl]cyclohex-3-en-1-yl]pentane-1,5-diol
SMILESCCCCCCCCC(O)/C=C/C=C/[C@@H]1CC=CC[C@H]1C(O)CCCCO
InChIInChI=1S/C24H42O3/c1-2-3-4-5-6-7-16-22(26)17-10-8-14-21-15-9-11-18-23(21)24(27)19-12-13-20-25/h8-11,14,17,21-27H,2-7,12-13,15-16,18-20H2,1H3/b14-8+,17-10+/t21-,22?,23-,24?/m1/s1
InChIKeyBFKZNUGEFNNVPO-YDQYDJBISA-N
MW378.60 g/mol
LogP5.32
Rot. Bonds15

About 1-[(1R,6S)-6-[(1E,3E)-5-hydroxytrideca-1,3-dienyl]cyclohex-3-en-1-yl]pentane-1,5-diol

1-[(1R,6S)-6-[(1E,3E)-5-hydroxytrideca-1,3-dienyl]cyclohex-3-en-1-yl]pentane-1,5-diol (PubChem CID 14851406) has the molecular formula C24H42O3 and a molecular weight of 378.60 g/mol. Its IUPAC name is 1-[(1R,6S)-6-[(1E,3E)-5-hydroxytrideca-1,3-dienyl]cyclohex-3-en-1-yl]pentane-1,5-diol.

Molecular Properties

Compound Name1-[(1R,6S)-6-[(1E,3E)-5-hydroxytrideca-1,3-dienyl]cyclohex-3-en-1-yl]pentane-1,5-diol
PubChem CID14851406
Molecular FormulaC24H42O3
Molecular Weight378.60 g/mol
Exact Mass378.31
IUPAC Name1-[(1R,6S)-6-[(1E,3E)-5-hydroxytrideca-1,3-dienyl]cyclohex-3-en-1-yl]pentane-1,5-diol
SMILESCCCCCCCCC(O)/C=C/C=C/[C@@H]1CC=CC[C@H]1C(O)CCCCO
InChIInChI=1S/C24H42O3/c1-2-3-4-5-6-7-16-22(26)17-10-8-14-21-15-9-11-18-23(21)24(27)19-12-13-20-25/h8-11,14,17,21-27H,2-7,12-13,15-16,18-20H2,1H3/b14-8+,17-10+/t21-,22?,23-,24?/m1/s1
InChIKeyBFKZNUGEFNNVPO-YDQYDJBISA-N
XLogP5.32
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.60
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,6S)-6-[(1E,3E)-5-hydroxytrideca-1,3-dienyl]cyclohex-3-en-1-yl]pentane-1,5-diol?
The IUPAC name of 1-[(1R,6S)-6-[(1E,3E)-5-hydroxytrideca-1,3-dienyl]cyclohex-3-en-1-yl]pentane-1,5-diol (CID 14851406) is 1-[(1R,6S)-6-[(1E,3E)-5-hydroxytrideca-1,3-dienyl]cyclohex-3-en-1-yl]pentane-1,5-diol.
What is the SMILES notation for 1-[(1R,6S)-6-[(1E,3E)-5-hydroxytrideca-1,3-dienyl]cyclohex-3-en-1-yl]pentane-1,5-diol?
The canonical SMILES for 1-[(1R,6S)-6-[(1E,3E)-5-hydroxytrideca-1,3-dienyl]cyclohex-3-en-1-yl]pentane-1,5-diol is CCCCCCCCC(O)/C=C/C=C/[C@@H]1CC=CC[C@H]1C(O)CCCCO.
What is the InChIKey of 1-[(1R,6S)-6-[(1E,3E)-5-hydroxytrideca-1,3-dienyl]cyclohex-3-en-1-yl]pentane-1,5-diol?
The InChIKey is BFKZNUGEFNNVPO-YDQYDJBISA-N. The full InChI is InChI=1S/C24H42O3/c1-2-3-4-5-6-7-16-22(26)17-10-8-14-21-15-9-11-18-23(21)24(27)19-12-13-20-25/h8-11,14,17,21-27H,2-7,12-13,15-16,18-20H2,1H3/b14-8+,17-10+/t21-,22?,23-,24?/m1/s1.
What are the key properties of 1-[(1R,6S)-6-[(1E,3E)-5-hydroxytrideca-1,3-dienyl]cyclohex-3-en-1-yl]pentane-1,5-diol?
1-[(1R,6S)-6-[(1E,3E)-5-hydroxytrideca-1,3-dienyl]cyclohex-3-en-1-yl]pentane-1,5-diol has a molecular weight of 378.60 g/mol, XLogP of 5.32, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,6S)-6-[(1E,3E)-5-hydroxytrideca-1,3-dienyl]cyclohex-3-en-1-yl]pentane-1,5-diol is sourced from PubChem (CID 14851406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).