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

C26H44O2 — CID 54105015

IUPAC2-ethenyl-8-[(1S,2R)-2-[(4S)-4-methyldeca-1,5-dienyl]cyclopent-3-en-1-yl]octane-1,2-diol
SMILESC=CC(O)(CO)CCCCCC[C@H]1CC=C[C@@H]1C=CC[C@H](C)C=CCCCC
InChIInChI=1S/C26H44O2/c1-4-6-7-10-15-23(3)16-13-18-25-20-14-19-24(25)17-11-8-9-12-21-26(28,5-2)22-27/h5,10,13-15,18,20,23-25,27-28H,2,4,6-9,11-12,16-17,19,21-22H2,1,3H3/t23-,24+,25+,26?/m1/s1
InChIKeyNDDHNOHGGDJKBT-VHNWMKGBSA-N
MW388.64 g/mol
LogP6.76
Rot. Bonds16

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

2-ethenyl-8-[(1S,2R)-2-[(4S)-4-methyldeca-1,5-dienyl]cyclopent-3-en-1-yl]octane-1,2-diol (PubChem CID 54105015) has the molecular formula C26H44O2 and a molecular weight of 388.64 g/mol. Its IUPAC name is 2-ethenyl-8-[(1S,2R)-2-[(4S)-4-methyldeca-1,5-dienyl]cyclopent-3-en-1-yl]octane-1,2-diol.

Molecular Properties

Compound Name2-ethenyl-8-[(1S,2R)-2-[(4S)-4-methyldeca-1,5-dienyl]cyclopent-3-en-1-yl]octane-1,2-diol
PubChem CID54105015
Molecular FormulaC26H44O2
Molecular Weight388.64 g/mol
Exact Mass388.33
IUPAC Name2-ethenyl-8-[(1S,2R)-2-[(4S)-4-methyldeca-1,5-dienyl]cyclopent-3-en-1-yl]octane-1,2-diol
SMILESC=CC(O)(CO)CCCCCC[C@H]1CC=C[C@@H]1C=CC[C@H](C)C=CCCCC
InChIInChI=1S/C26H44O2/c1-4-6-7-10-15-23(3)16-13-18-25-20-14-19-24(25)17-11-8-9-12-21-26(28,5-2)22-27/h5,10,13-15,18,20,23-25,27-28H,2,4,6-9,11-12,16-17,19,21-22H2,1,3H3/t23-,24+,25+,26?/m1/s1
InChIKeyNDDHNOHGGDJKBT-VHNWMKGBSA-N
XLogP6.76
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.64
LogP ≤ 56.76
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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Launch Full Analysis

Related Compounds

8-[(1S,2R)-2-[(4S)-4-methylocta-1,5-dienyl]cyclopent-3-en-1-yl]octane-1,2-diol
CID 70581480
(3S,4S)-3-[(E)-dec-1-enyl]-4-heptylcyclopentene
CID 22811219
8-[(1S,2R)-2-[(E)-4-ethenyl-4-hydroxyoct-1-enyl]cyclopent-3-en-1-yl]octyl acetate
CID 70582420
8-[(1S,2S)-2-deca-1,5-dienylcyclopent-3-en-1-yl]octane-1,2-diol
CID 54523599
(3S,4S)-3-oct-1-enyl-4-oct-2-enylcyclopentene
CID 57204921
methyl 7-[(1S,2S)-2-[(E)-oct-1-enyl]cyclopent-3-en-1-yl]heptanoate
CID 163523544
[2-hydroxy-8-[(1S,2R)-2-[(4R)-4-methyldec-1-enyl]cyclopent-3-en-1-yl]octyl] acetate
CID 54361412
8-[(1S,2R)-2-[(E)-4-ethyl-4-hydroxydec-1-enyl]cyclopent-3-en-1-yl]octyl acetate
CID 70583229
8-[(1S,2R)-2-[(E)-4-cyclopropyl-4-hydroxydec-1-enyl]cyclopent-3-en-1-yl]octyl acetate
CID 70581479
(4S,5R)-4-(4-ethenyl-4-hydroxydec-1-enyl)-5-heptylcyclopent-2-en-1-one
CID 70418520
(1S,3R,4R,5R)-4-(4-ethenyl-4-hydroxydec-1-enyl)-5-(7-hydroxyheptyl)cyclopentane-1,3-diol
CID 54040042
(E)-3-methylnon-4-ene
CID 13082837

Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-8-[(1S,2R)-2-[(4S)-4-methyldeca-1,5-dienyl]cyclopent-3-en-1-yl]octane-1,2-diol?
The IUPAC name of 2-ethenyl-8-[(1S,2R)-2-[(4S)-4-methyldeca-1,5-dienyl]cyclopent-3-en-1-yl]octane-1,2-diol (CID 54105015) is 2-ethenyl-8-[(1S,2R)-2-[(4S)-4-methyldeca-1,5-dienyl]cyclopent-3-en-1-yl]octane-1,2-diol.
What is the SMILES notation for 2-ethenyl-8-[(1S,2R)-2-[(4S)-4-methyldeca-1,5-dienyl]cyclopent-3-en-1-yl]octane-1,2-diol?
The canonical SMILES for 2-ethenyl-8-[(1S,2R)-2-[(4S)-4-methyldeca-1,5-dienyl]cyclopent-3-en-1-yl]octane-1,2-diol is C=CC(O)(CO)CCCCCC[C@H]1CC=C[C@@H]1C=CC[C@H](C)C=CCCCC.
What is the InChIKey of 2-ethenyl-8-[(1S,2R)-2-[(4S)-4-methyldeca-1,5-dienyl]cyclopent-3-en-1-yl]octane-1,2-diol?
The InChIKey is NDDHNOHGGDJKBT-VHNWMKGBSA-N. The full InChI is InChI=1S/C26H44O2/c1-4-6-7-10-15-23(3)16-13-18-25-20-14-19-24(25)17-11-8-9-12-21-26(28,5-2)22-27/h5,10,13-15,18,20,23-25,27-28H,2,4,6-9,11-12,16-17,19,21-22H2,1,3H3/t23-,24+,25+,26?/m1/s1.
What are the key properties of 2-ethenyl-8-[(1S,2R)-2-[(4S)-4-methyldeca-1,5-dienyl]cyclopent-3-en-1-yl]octane-1,2-diol?
2-ethenyl-8-[(1S,2R)-2-[(4S)-4-methyldeca-1,5-dienyl]cyclopent-3-en-1-yl]octane-1,2-diol has a molecular weight of 388.64 g/mol, XLogP of 6.76, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-8-[(1S,2R)-2-[(4S)-4-methyldeca-1,5-dienyl]cyclopent-3-en-1-yl]octane-1,2-diol is sourced from PubChem (CID 54105015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).