1-[2-[3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]oxyundecan-3-yl 2-hexyldecanoate

C39H72O5 — CID 166495480

IUPAC1-[2-[3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]oxyundecan-3-yl 2-hexyldecanoate
SMILESCC/C=C\CC1C(O)CCC1CC(=O)OCCC(CCCCCCCC)OC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C39H72O5/c1-5-9-13-16-18-22-25-33(24-21-15-11-7-3)39(42)44-35(26-23-19-17-14-10-6-2)30-31-43-38(41)32-34-28-29-37(40)36(34)27-20-12-8-4/h12,20,33-37,40H,5-11,13-19,21-32H2,1-4H3/b20-12-
InChIKeyRQDVWIFMSMMLGS-NDENLUEZSA-N
MW621.00 g/mol
LogP11.05
Rot. Bonds29

About 1-[2-[3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]oxyundecan-3-yl 2-hexyldecanoate

1-[2-[3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]oxyundecan-3-yl 2-hexyldecanoate (PubChem CID 166495480) has the molecular formula C39H72O5 and a molecular weight of 621.00 g/mol. Its IUPAC name is 1-[2-[3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]oxyundecan-3-yl 2-hexyldecanoate.

Molecular Properties

Compound Name1-[2-[3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]oxyundecan-3-yl 2-hexyldecanoate
PubChem CID166495480
Molecular FormulaC39H72O5
Molecular Weight621.00 g/mol
Exact Mass620.54
IUPAC Name1-[2-[3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]oxyundecan-3-yl 2-hexyldecanoate
SMILESCC/C=C\CC1C(O)CCC1CC(=O)OCCC(CCCCCCCC)OC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C39H72O5/c1-5-9-13-16-18-22-25-33(24-21-15-11-7-3)39(42)44-35(26-23-19-17-14-10-6-2)30-31-43-38(41)32-34-28-29-37(40)36(34)27-20-12-8-4/h12,20,33-37,40H,5-11,13-19,21-32H2,1-4H3/b20-12-
InChIKeyRQDVWIFMSMMLGS-NDENLUEZSA-N
XLogP11.05
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds29
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.00
LogP ≤ 511.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,3-bis[8-(2-octylcyclopropyl)octoxy]propyl 2-[3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetate
CID 166495394
1-[2-[3-[4-(dimethylamino)butanoyloxy]-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]oxyundecan-3-yl 7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoate
CID 166495383
[3-[2-[3-[7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoyl]oxyundecoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 1-methylpiperidine-4-carboxylate
CID 166495500
[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] 2-[3-[2-(dimethylamino)ethoxycarbonylamino]-2-[(Z)-pent-2-enyl]cyclopentyl]acetate
CID 166495643
[3-[2-[3-[7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoyl]oxyundecoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 3-methylpyrrolidin-1-ide-3-carboxylate;molybdenum
CID 155743259
[3-[2-[(12Z,15Z)-3-[7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoyl]oxyhenicosa-12,15-dienoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 1,3-dimethylpyrrolidine-3-carboxylate
CID 166495356
[3-[2-[3-(2-hexyldecanoyloxy)undecoxy]-2-oxoethyl]cyclopentyl] 1-methylpiperidine-4-carboxylate
CID 166495551
[3-[2-[(9Z,28Z)-heptatriaconta-9,28-dien-19-yl]oxy-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 1,3-dimethylpyrrolidine-3-carboxylate
CID 166495409
1,17-bis(2-octylcyclopropyl)heptadecan-9-yl 2-[3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate
CID 155743342
[3-[2-[2,3-di(tetradecoxy)propoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 3-(dimethylamino)propanoate
CID 155421264
2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl 2-[3-[3-(dimethylamino)propoxy]-2-[(Z)-pent-2-enyl]cyclopentyl]acetate
CID 166495430
(E)-8-[(1S,2S,3R)-3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]oct-2-enoic acid
CID 11460613

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]oxyundecan-3-yl 2-hexyldecanoate?
The IUPAC name of 1-[2-[3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]oxyundecan-3-yl 2-hexyldecanoate (CID 166495480) is 1-[2-[3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]oxyundecan-3-yl 2-hexyldecanoate.
What is the SMILES notation for 1-[2-[3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]oxyundecan-3-yl 2-hexyldecanoate?
The canonical SMILES for 1-[2-[3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]oxyundecan-3-yl 2-hexyldecanoate is CC/C=C\CC1C(O)CCC1CC(=O)OCCC(CCCCCCCC)OC(=O)C(CCCCCC)CCCCCCCC.
What is the InChIKey of 1-[2-[3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]oxyundecan-3-yl 2-hexyldecanoate?
The InChIKey is RQDVWIFMSMMLGS-NDENLUEZSA-N. The full InChI is InChI=1S/C39H72O5/c1-5-9-13-16-18-22-25-33(24-21-15-11-7-3)39(42)44-35(26-23-19-17-14-10-6-2)30-31-43-38(41)32-34-28-29-37(40)36(34)27-20-12-8-4/h12,20,33-37,40H,5-11,13-19,21-32H2,1-4H3/b20-12-.
What are the key properties of 1-[2-[3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]oxyundecan-3-yl 2-hexyldecanoate?
1-[2-[3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]oxyundecan-3-yl 2-hexyldecanoate has a molecular weight of 621.00 g/mol, XLogP of 11.05, 29 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]oxyundecan-3-yl 2-hexyldecanoate is sourced from PubChem (CID 166495480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).