2-[(1S,3S)-1-hydroxy-3-[(E)-3-hydroxyundec-1-enyl]cyclohexyl]acetate

C19H33O4- — CID 91931210

IUPAC2-[(1S,3S)-1-hydroxy-3-[(E)-3-hydroxyundec-1-enyl]cyclohexyl]acetate
SMILESCCCCCCCCC(O)/C=C/[C@H]1CCC[C@@](O)(CC(=O)[O-])C1
InChIInChI=1S/C19H34O4/c1-2-3-4-5-6-7-10-17(20)12-11-16-9-8-13-19(23,14-16)15-18(21)22/h11-12,16-17,20,23H,2-10,13-15H2,1H3,(H,21,22)/p-1/b12-11+/t16-,17?,19+/m1/s1
InChIKeyQNEJTGRWGKHBSE-GBLBIJKVSA-M
MW325.47 g/mol
LogP2.72
Rot. Bonds11

About 2-[(1S,3S)-1-hydroxy-3-[(E)-3-hydroxyundec-1-enyl]cyclohexyl]acetate

2-[(1S,3S)-1-hydroxy-3-[(E)-3-hydroxyundec-1-enyl]cyclohexyl]acetate (PubChem CID 91931210) has the molecular formula C19H33O4- and a molecular weight of 325.47 g/mol. Its IUPAC name is 2-[(1S,3S)-1-hydroxy-3-[(E)-3-hydroxyundec-1-enyl]cyclohexyl]acetate.

Molecular Properties

Compound Name2-[(1S,3S)-1-hydroxy-3-[(E)-3-hydroxyundec-1-enyl]cyclohexyl]acetate
PubChem CID91931210
Molecular FormulaC19H33O4-
Molecular Weight325.47 g/mol
Exact Mass325.24
IUPAC Name2-[(1S,3S)-1-hydroxy-3-[(E)-3-hydroxyundec-1-enyl]cyclohexyl]acetate
SMILESCCCCCCCCC(O)/C=C/[C@H]1CCC[C@@](O)(CC(=O)[O-])C1
InChIInChI=1S/C19H34O4/c1-2-3-4-5-6-7-10-17(20)12-11-16-9-8-13-19(23,14-16)15-18(21)22/h11-12,16-17,20,23H,2-10,13-15H2,1H3,(H,21,22)/p-1/b12-11+/t16-,17?,19+/m1/s1
InChIKeyQNEJTGRWGKHBSE-GBLBIJKVSA-M
XLogP2.72
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.47
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(1R,3S)-1-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]cyclohexyl]acetate
CID 172675778
2-[(1S,3S)-1-hydroxy-3-[(E,3S)-3-hydroxyundec-1-enyl]cyclohexyl]acetic acid
CID 101014577
2-[(1S,3R)-1-hydroxy-3-[(E,3R)-3-hydroxyundec-1-enyl]cyclohexyl]acetic acid
CID 101014583
2-[(1S,3S)-1-hydroxy-3-[(E,3S)-3-hydroxyoct-1-enyl]cyclohexyl]acetic acid
CID 101014594
4-[(1R,3S)-1-hydroxy-3-(3-hydroxyoct-1-enyl)cyclohexyl]butanoic acid
CID 57003370
4-[(1S,3R)-1-hydroxy-3-(3-hydroxyoct-1-enyl)cyclohexyl]butanoic acid
CID 57176099
sodium 2-[(1S,3S)-1-hydroxy-3-[(E,3R)-3-hydroxy-7-phenyloct-1-enyl]cyclohexyl]acetate
CID 101014570
2-[(1R,3R)-1-hydroxy-3-[(E,3S)-3-hydroxy-7-phenylhept-1-enyl]cyclohexyl]-N,N-dimethylacetamide
CID 101014584
2-[1-hydroxy-3-[(E)-3-hydroxy-7-phenylhept-1-enyl]cyclohexyl]-N,N-dimethylacetamide
CID 10090758
sodium 4-hydroxynon-2-enoate
CID 88690451
(3S)-3-[(E)-3-hydroxyoct-1-enyl]cyclopentan-1-one
CID 167022236
2-[3-(3-tert-butyl-10-dimethylsilyloxydec-1-enyl)-1-hydroxycyclohexyl]acetic acid
CID 173336517

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3S)-1-hydroxy-3-[(E)-3-hydroxyundec-1-enyl]cyclohexyl]acetate?
The IUPAC name of 2-[(1S,3S)-1-hydroxy-3-[(E)-3-hydroxyundec-1-enyl]cyclohexyl]acetate (CID 91931210) is 2-[(1S,3S)-1-hydroxy-3-[(E)-3-hydroxyundec-1-enyl]cyclohexyl]acetate.
What is the SMILES notation for 2-[(1S,3S)-1-hydroxy-3-[(E)-3-hydroxyundec-1-enyl]cyclohexyl]acetate?
The canonical SMILES for 2-[(1S,3S)-1-hydroxy-3-[(E)-3-hydroxyundec-1-enyl]cyclohexyl]acetate is CCCCCCCCC(O)/C=C/[C@H]1CCC[C@@](O)(CC(=O)[O-])C1.
What is the InChIKey of 2-[(1S,3S)-1-hydroxy-3-[(E)-3-hydroxyundec-1-enyl]cyclohexyl]acetate?
The InChIKey is QNEJTGRWGKHBSE-GBLBIJKVSA-M. The full InChI is InChI=1S/C19H34O4/c1-2-3-4-5-6-7-10-17(20)12-11-16-9-8-13-19(23,14-16)15-18(21)22/h11-12,16-17,20,23H,2-10,13-15H2,1H3,(H,21,22)/p-1/b12-11+/t16-,17?,19+/m1/s1.
What are the key properties of 2-[(1S,3S)-1-hydroxy-3-[(E)-3-hydroxyundec-1-enyl]cyclohexyl]acetate?
2-[(1S,3S)-1-hydroxy-3-[(E)-3-hydroxyundec-1-enyl]cyclohexyl]acetate has a molecular weight of 325.47 g/mol, XLogP of 2.72, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3S)-1-hydroxy-3-[(E)-3-hydroxyundec-1-enyl]cyclohexyl]acetate is sourced from PubChem (CID 91931210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).