8-[(1S,2R)-2-[(4S)-4-methylocta-1,5-dienyl]cyclopent-3-en-1-yl]octane-1,2-diol

C22H38O2 — CID 70581480

IUPAC8-[(1S,2R)-2-[(4S)-4-methylocta-1,5-dienyl]cyclopent-3-en-1-yl]octane-1,2-diol
SMILESCCC=C[C@@H](C)CC=C[C@H]1C=CC[C@@H]1CCCCCCC(O)CO
InChIInChI=1S/C22H38O2/c1-3-4-11-19(2)12-9-14-21-16-10-15-20(21)13-7-5-6-8-17-22(24)18-23/h4,9-11,14,16,19-24H,3,5-8,12-13,15,17-18H2,1-2H3/t19-,20+,21+,22?/m1/s1
InChIKeyDELROOJAPJIRFK-ZPHWTRHBSA-N
MW334.54 g/mol
LogP5.42
Rot. Bonds13

About 8-[(1S,2R)-2-[(4S)-4-methylocta-1,5-dienyl]cyclopent-3-en-1-yl]octane-1,2-diol

8-[(1S,2R)-2-[(4S)-4-methylocta-1,5-dienyl]cyclopent-3-en-1-yl]octane-1,2-diol (PubChem CID 70581480) has the molecular formula C22H38O2 and a molecular weight of 334.54 g/mol. Its IUPAC name is 8-[(1S,2R)-2-[(4S)-4-methylocta-1,5-dienyl]cyclopent-3-en-1-yl]octane-1,2-diol.

Molecular Properties

Compound Name8-[(1S,2R)-2-[(4S)-4-methylocta-1,5-dienyl]cyclopent-3-en-1-yl]octane-1,2-diol
PubChem CID70581480
Molecular FormulaC22H38O2
Molecular Weight334.54 g/mol
Exact Mass334.29
IUPAC Name8-[(1S,2R)-2-[(4S)-4-methylocta-1,5-dienyl]cyclopent-3-en-1-yl]octane-1,2-diol
SMILESCCC=C[C@@H](C)CC=C[C@H]1C=CC[C@@H]1CCCCCCC(O)CO
InChIInChI=1S/C22H38O2/c1-3-4-11-19(2)12-9-14-21-16-10-15-20(21)13-7-5-6-8-17-22(24)18-23/h4,9-11,14,16,19-24H,3,5-8,12-13,15,17-18H2,1-2H3/t19-,20+,21+,22?/m1/s1
InChIKeyDELROOJAPJIRFK-ZPHWTRHBSA-N
XLogP5.42
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.54
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[(1S,2R)-2-[(4S)-4-methylocta-1,5-dienyl]cyclopent-3-en-1-yl]octane-1,2-diol?
The IUPAC name of 8-[(1S,2R)-2-[(4S)-4-methylocta-1,5-dienyl]cyclopent-3-en-1-yl]octane-1,2-diol (CID 70581480) is 8-[(1S,2R)-2-[(4S)-4-methylocta-1,5-dienyl]cyclopent-3-en-1-yl]octane-1,2-diol.
What is the SMILES notation for 8-[(1S,2R)-2-[(4S)-4-methylocta-1,5-dienyl]cyclopent-3-en-1-yl]octane-1,2-diol?
The canonical SMILES for 8-[(1S,2R)-2-[(4S)-4-methylocta-1,5-dienyl]cyclopent-3-en-1-yl]octane-1,2-diol is CCC=C[C@@H](C)CC=C[C@H]1C=CC[C@@H]1CCCCCCC(O)CO.
What is the InChIKey of 8-[(1S,2R)-2-[(4S)-4-methylocta-1,5-dienyl]cyclopent-3-en-1-yl]octane-1,2-diol?
The InChIKey is DELROOJAPJIRFK-ZPHWTRHBSA-N. The full InChI is InChI=1S/C22H38O2/c1-3-4-11-19(2)12-9-14-21-16-10-15-20(21)13-7-5-6-8-17-22(24)18-23/h4,9-11,14,16,19-24H,3,5-8,12-13,15,17-18H2,1-2H3/t19-,20+,21+,22?/m1/s1.
What are the key properties of 8-[(1S,2R)-2-[(4S)-4-methylocta-1,5-dienyl]cyclopent-3-en-1-yl]octane-1,2-diol?
8-[(1S,2R)-2-[(4S)-4-methylocta-1,5-dienyl]cyclopent-3-en-1-yl]octane-1,2-diol has a molecular weight of 334.54 g/mol, XLogP of 5.42, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1S,2R)-2-[(4S)-4-methylocta-1,5-dienyl]cyclopent-3-en-1-yl]octane-1,2-diol is sourced from PubChem (CID 70581480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).