[2-hydroxy-8-[(1S,2R)-2-[(4R)-4-methyldec-1-enyl]cyclopent-3-en-1-yl]octyl] acetate

C26H46O3 — CID 54361412

IUPAC[2-hydroxy-8-[(1S,2R)-2-[(4R)-4-methyldec-1-enyl]cyclopent-3-en-1-yl]octyl] acetate
SMILESCCCCCC[C@@H](C)CC=C[C@H]1C=CC[C@@H]1CCCCCCC(O)COC(C)=O
InChIInChI=1S/C26H46O3/c1-4-5-6-9-14-22(2)15-12-17-25-19-13-18-24(25)16-10-7-8-11-20-26(28)21-29-23(3)27/h12-13,17,19,22,24-26,28H,4-11,14-16,18,20-21H2,1-3H3/t22-,24+,25+,26?/m1/s1
InChIKeyUMTRTDGKXQLFBY-UZGMISGMSA-N
MW406.65 g/mol
LogP7.00
Rot. Bonds17

About [2-hydroxy-8-[(1S,2R)-2-[(4R)-4-methyldec-1-enyl]cyclopent-3-en-1-yl]octyl] acetate

[2-hydroxy-8-[(1S,2R)-2-[(4R)-4-methyldec-1-enyl]cyclopent-3-en-1-yl]octyl] acetate (PubChem CID 54361412) has the molecular formula C26H46O3 and a molecular weight of 406.65 g/mol. Its IUPAC name is [2-hydroxy-8-[(1S,2R)-2-[(4R)-4-methyldec-1-enyl]cyclopent-3-en-1-yl]octyl] acetate.

Molecular Properties

Compound Name[2-hydroxy-8-[(1S,2R)-2-[(4R)-4-methyldec-1-enyl]cyclopent-3-en-1-yl]octyl] acetate
PubChem CID54361412
Molecular FormulaC26H46O3
Molecular Weight406.65 g/mol
Exact Mass406.34
IUPAC Name[2-hydroxy-8-[(1S,2R)-2-[(4R)-4-methyldec-1-enyl]cyclopent-3-en-1-yl]octyl] acetate
SMILESCCCCCC[C@@H](C)CC=C[C@H]1C=CC[C@@H]1CCCCCCC(O)COC(C)=O
InChIInChI=1S/C26H46O3/c1-4-5-6-9-14-22(2)15-12-17-25-19-13-18-24(25)16-10-7-8-11-20-26(28)21-29-23(3)27/h12-13,17,19,22,24-26,28H,4-11,14-16,18,20-21H2,1-3H3/t22-,24+,25+,26?/m1/s1
InChIKeyUMTRTDGKXQLFBY-UZGMISGMSA-N
XLogP7.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.65
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-hydroxy-8-[(1S,2R)-2-[(4R)-4-methyldec-1-enyl]cyclopent-3-en-1-yl]octyl] acetate with MolForge

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Launch Full Analysis

Related Compounds

8-[(1S,2S)-2-deca-1,5-dienylcyclopent-3-en-1-yl]octane-1,2-diol
CID 54523599
8-[(1S,2R)-2-[(4S)-4-methylocta-1,5-dienyl]cyclopent-3-en-1-yl]octane-1,2-diol
CID 70581480
2-hydroxytridecyl acetate
CID 170716401
8-[(1S,2R)-2-[(E)-4-ethyl-4-hydroxydec-1-enyl]cyclopent-3-en-1-yl]octyl acetate
CID 70583229
methyl 7-[(1S,2S)-2-[(E)-oct-1-enyl]cyclopent-3-en-1-yl]heptanoate
CID 163523544
8-[(1S,2R)-2-[(E)-4-ethenyl-4-hydroxyoct-1-enyl]cyclopent-3-en-1-yl]octyl acetate
CID 70582420
sodium;ethoxyethane;hydride;2-hydroxyhexadecyl acetate
CID 173071438
2-ethenyl-8-[(1S,2R)-2-[(4S)-4-methyldeca-1,5-dienyl]cyclopent-3-en-1-yl]octane-1,2-diol
CID 54105015
2-[6-[(1R,5S)-5-[(3S)-3-hydroxyoctyl]cyclopent-2-en-1-yl]hex-1-enyl]oxirane-2-carboxylic acid
CID 54428680
9-[(1S,2R)-2-(1-hydroxyoctyl)cyclopent-3-en-1-yl]nonanoic acid
CID 70636400
4-(2-hydroxypentadecoxycarbonyl)cyclohexane-1-carboxylic acid
CID 67386763
2,6-dihydroxyoctyl acetate
CID 58013533

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-8-[(1S,2R)-2-[(4R)-4-methyldec-1-enyl]cyclopent-3-en-1-yl]octyl] acetate?
The IUPAC name of [2-hydroxy-8-[(1S,2R)-2-[(4R)-4-methyldec-1-enyl]cyclopent-3-en-1-yl]octyl] acetate (CID 54361412) is [2-hydroxy-8-[(1S,2R)-2-[(4R)-4-methyldec-1-enyl]cyclopent-3-en-1-yl]octyl] acetate.
What is the SMILES notation for [2-hydroxy-8-[(1S,2R)-2-[(4R)-4-methyldec-1-enyl]cyclopent-3-en-1-yl]octyl] acetate?
The canonical SMILES for [2-hydroxy-8-[(1S,2R)-2-[(4R)-4-methyldec-1-enyl]cyclopent-3-en-1-yl]octyl] acetate is CCCCCC[C@@H](C)CC=C[C@H]1C=CC[C@@H]1CCCCCCC(O)COC(C)=O.
What is the InChIKey of [2-hydroxy-8-[(1S,2R)-2-[(4R)-4-methyldec-1-enyl]cyclopent-3-en-1-yl]octyl] acetate?
The InChIKey is UMTRTDGKXQLFBY-UZGMISGMSA-N. The full InChI is InChI=1S/C26H46O3/c1-4-5-6-9-14-22(2)15-12-17-25-19-13-18-24(25)16-10-7-8-11-20-26(28)21-29-23(3)27/h12-13,17,19,22,24-26,28H,4-11,14-16,18,20-21H2,1-3H3/t22-,24+,25+,26?/m1/s1.
What are the key properties of [2-hydroxy-8-[(1S,2R)-2-[(4R)-4-methyldec-1-enyl]cyclopent-3-en-1-yl]octyl] acetate?
[2-hydroxy-8-[(1S,2R)-2-[(4R)-4-methyldec-1-enyl]cyclopent-3-en-1-yl]octyl] acetate has a molecular weight of 406.65 g/mol, XLogP of 7.00, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-8-[(1S,2R)-2-[(4R)-4-methyldec-1-enyl]cyclopent-3-en-1-yl]octyl] acetate is sourced from PubChem (CID 54361412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).