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

C16H27O4- — CID 172675778

IUPAC2-[(1R,3S)-1-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]cyclohexyl]acetate
SMILESCCCCCC(O)/C=C/[C@H]1CCC[C@](O)(CC(=O)[O-])C1
InChIInChI=1S/C16H28O4/c1-2-3-4-7-14(17)9-8-13-6-5-10-16(20,11-13)12-15(18)19/h8-9,13-14,17,20H,2-7,10-12H2,1H3,(H,18,19)/p-1/b9-8+/t13-,14?,16-/m1/s1
InChIKeyWBWCYGPCAAUUOR-RDOFEVMYSA-M
MW283.39 g/mol
LogP1.55
Rot. Bonds8

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

2-[(1R,3S)-1-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]cyclohexyl]acetate (PubChem CID 172675778) has the molecular formula C16H27O4- and a molecular weight of 283.39 g/mol. Its IUPAC name is 2-[(1R,3S)-1-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]cyclohexyl]acetate.

Molecular Properties

Compound Name2-[(1R,3S)-1-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]cyclohexyl]acetate
PubChem CID172675778
Molecular FormulaC16H27O4-
Molecular Weight283.39 g/mol
Exact Mass283.19
IUPAC Name2-[(1R,3S)-1-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]cyclohexyl]acetate
SMILESCCCCCC(O)/C=C/[C@H]1CCC[C@](O)(CC(=O)[O-])C1
InChIInChI=1S/C16H28O4/c1-2-3-4-7-14(17)9-8-13-6-5-10-16(20,11-13)12-15(18)19/h8-9,13-14,17,20H,2-7,10-12H2,1H3,(H,18,19)/p-1/b9-8+/t13-,14?,16-/m1/s1
InChIKeyWBWCYGPCAAUUOR-RDOFEVMYSA-M
XLogP1.55
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 51.55
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-[(1S,3S)-1-hydroxy-3-[(E)-3-hydroxyundec-1-enyl]cyclohexyl]acetate
CID 91931210
2-[(1S,3S)-1-hydroxy-3-[(E,3S)-3-hydroxyoct-1-enyl]cyclohexyl]acetic acid
CID 101014594
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
4-[(1S,3R)-1-hydroxy-3-(3-hydroxyoct-1-enyl)cyclohexyl]butanoic acid
CID 57176099
4-[(1R,3S)-1-hydroxy-3-(3-hydroxyoct-1-enyl)cyclohexyl]butanoic acid
CID 57003370
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-[1-hydroxy-3-[(E)-3-hydroxy-7-phenylhept-1-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl]acetate
CID 22074454

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S)-1-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]cyclohexyl]acetate?
The IUPAC name of 2-[(1R,3S)-1-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]cyclohexyl]acetate (CID 172675778) is 2-[(1R,3S)-1-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]cyclohexyl]acetate.
What is the SMILES notation for 2-[(1R,3S)-1-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]cyclohexyl]acetate?
The canonical SMILES for 2-[(1R,3S)-1-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]cyclohexyl]acetate is CCCCCC(O)/C=C/[C@H]1CCC[C@](O)(CC(=O)[O-])C1.
What is the InChIKey of 2-[(1R,3S)-1-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]cyclohexyl]acetate?
The InChIKey is WBWCYGPCAAUUOR-RDOFEVMYSA-M. The full InChI is InChI=1S/C16H28O4/c1-2-3-4-7-14(17)9-8-13-6-5-10-16(20,11-13)12-15(18)19/h8-9,13-14,17,20H,2-7,10-12H2,1H3,(H,18,19)/p-1/b9-8+/t13-,14?,16-/m1/s1.
What are the key properties of 2-[(1R,3S)-1-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]cyclohexyl]acetate?
2-[(1R,3S)-1-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]cyclohexyl]acetate has a molecular weight of 283.39 g/mol, XLogP of 1.55, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3S)-1-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]cyclohexyl]acetate is sourced from PubChem (CID 172675778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).