2-ethyl-4-[(1S,3S)-3-hydroxycyclohexyl]but-2-enoic acid

C12H20O3 — CID 69494103

IUPAC2-ethyl-4-[(1S,3S)-3-hydroxycyclohexyl]but-2-enoic acid
SMILESCCC(=CC[C@@H]1CCC[C@H](O)C1)C(=O)O
InChIInChI=1S/C12H20O3/c1-2-10(12(14)15)7-6-9-4-3-5-11(13)8-9/h7,9,11,13H,2-6,8H2,1H3,(H,14,15)/t9-,11-/m0/s1
InChIKeyDPTGEFJWTGDIAG-ONGXEEELSA-N
MW212.29 g/mol
LogP2.35
Rot. Bonds4

About 2-ethyl-4-[(1S,3S)-3-hydroxycyclohexyl]but-2-enoic acid

2-ethyl-4-[(1S,3S)-3-hydroxycyclohexyl]but-2-enoic acid (PubChem CID 69494103) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 2-ethyl-4-[(1S,3S)-3-hydroxycyclohexyl]but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-[(1S,3S)-3-hydroxycyclohexyl]but-2-enoic acid
PubChem CID69494103
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name2-ethyl-4-[(1S,3S)-3-hydroxycyclohexyl]but-2-enoic acid
SMILESCCC(=CC[C@@H]1CCC[C@H](O)C1)C(=O)O
InChIInChI=1S/C12H20O3/c1-2-10(12(14)15)7-6-9-4-3-5-11(13)8-9/h7,9,11,13H,2-6,8H2,1H3,(H,14,15)/t9-,11-/m0/s1
InChIKeyDPTGEFJWTGDIAG-ONGXEEELSA-N
XLogP2.35
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-cyclohexyl-4-hydroxybut-2-enoic acid
CID 5385144
8-Hydroxysclerosporin
CID 45380214
(1S,6S,7R)-aspergilloid E
CID 145720925
(2E,4S,5S)-4,5-dihydroxy-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]hepta-2,6-dienoic acid
CID 155518332
2-[(1R,5S)-4-[(3S)-3-hydroxybutyl]-5-methylcyclohept-3-en-1-yl]prop-2-enoic acid
CID 26121415
4-[(E)-6-hydroperoxy-3-hydroxy-6-methylhept-4-en-2-yl]cyclohexene-1-carboxylic acid
CID 101608764
(4R)-4-[(2S,4R)-4-hydroxy-6-methylheptan-2-yl]cyclohexene-1-carboxylic acid
CID 101635420
Inonolane A
CID 139584678
Inonotic acid B
CID 139585090
Phellinulin K
CID 146684162
Phellinulin L
CID 146684163
(E,6R)-6-[(1S,2R)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-2-methylhept-2-enoic acid
CID 162920991

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[(1S,3S)-3-hydroxycyclohexyl]but-2-enoic acid?
The IUPAC name of 2-ethyl-4-[(1S,3S)-3-hydroxycyclohexyl]but-2-enoic acid (CID 69494103) is 2-ethyl-4-[(1S,3S)-3-hydroxycyclohexyl]but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-[(1S,3S)-3-hydroxycyclohexyl]but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-[(1S,3S)-3-hydroxycyclohexyl]but-2-enoic acid is CCC(=CC[C@@H]1CCC[C@H](O)C1)C(=O)O.
What is the InChIKey of 2-ethyl-4-[(1S,3S)-3-hydroxycyclohexyl]but-2-enoic acid?
The InChIKey is DPTGEFJWTGDIAG-ONGXEEELSA-N. The full InChI is InChI=1S/C12H20O3/c1-2-10(12(14)15)7-6-9-4-3-5-11(13)8-9/h7,9,11,13H,2-6,8H2,1H3,(H,14,15)/t9-,11-/m0/s1.
What are the key properties of 2-ethyl-4-[(1S,3S)-3-hydroxycyclohexyl]but-2-enoic acid?
2-ethyl-4-[(1S,3S)-3-hydroxycyclohexyl]but-2-enoic acid has a molecular weight of 212.29 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[(1S,3S)-3-hydroxycyclohexyl]but-2-enoic acid is sourced from PubChem (CID 69494103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).