(2S)-2-cyclohexyl-4-oxo-4-[(1R,2R)-2-pent-4-ynylcyclopropyl]oxybutanoic acid

C18H26O4 — CID 153197642

IUPAC(2S)-2-cyclohexyl-4-oxo-4-[(1R,2R)-2-pent-4-ynylcyclopropyl]oxybutanoic acid
SMILESC#CCCC[C@@H]1C[C@H]1OC(=O)C[C@H](C(=O)O)C1CCCCC1
InChIInChI=1S/C18H26O4/c1-2-3-5-10-14-11-16(14)22-17(19)12-15(18(20)21)13-8-6-4-7-9-13/h1,13-16H,3-12H2,(H,20,21)/t14-,15+,16-/m1/s1
InChIKeyWJHFOQQFBOEEKR-OWCLPIDISA-N
MW306.40 g/mol
LogP3.39
Rot. Bonds8

About (2S)-2-cyclohexyl-4-oxo-4-[(1R,2R)-2-pent-4-ynylcyclopropyl]oxybutanoic acid

(2S)-2-cyclohexyl-4-oxo-4-[(1R,2R)-2-pent-4-ynylcyclopropyl]oxybutanoic acid (PubChem CID 153197642) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-4-oxo-4-[(1R,2R)-2-pent-4-ynylcyclopropyl]oxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-cyclohexyl-4-oxo-4-[(1R,2R)-2-pent-4-ynylcyclopropyl]oxybutanoic acid
PubChem CID153197642
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name(2S)-2-cyclohexyl-4-oxo-4-[(1R,2R)-2-pent-4-ynylcyclopropyl]oxybutanoic acid
SMILESC#CCCC[C@@H]1C[C@H]1OC(=O)C[C@H](C(=O)O)C1CCCCC1
InChIInChI=1S/C18H26O4/c1-2-3-5-10-14-11-16(14)22-17(19)12-15(18(20)21)13-8-6-4-7-9-13/h1,13-16H,3-12H2,(H,20,21)/t14-,15+,16-/m1/s1
InChIKeyWJHFOQQFBOEEKR-OWCLPIDISA-N
XLogP3.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-O-methyl 4-O-[(1R,2R)-2-pent-4-ynylcyclopropyl] (2S)-2-cyclopentylbutanedioate
CID 157074306
(2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-ynylcyclopropyl]oxycarbonylamino]butanoic acid;2-methylpropan-2-amine
CID 127255361
(2S)-2-cyclohexyl-4-[4-[(2-methylpropan-2-yl)oxy]butoxy]-4-oxobutanoic acid
CID 142709506
(2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-ynylcyclopropyl]oxycarbonylamino]butanoate
CID 140648092
2-cyclopentyl-4-methylpent-4-enoic acid
CID 112692953
(2S)-2-cyclopentyl-2-[[(1R)-2-pent-4-enylcyclopropyl]oxycarbonylamino]acetic acid
CID 118983364
2-cycloheptyl-3-hydroxypropanoic acid
CID 83817561
3-chloro-2-cyclohexylpropanoic acid
CID 151396800
2-cycloheptylbutanoic acid
CID 79007061
1-cyclohexylhex-5-yn-1-one
CID 10354296
CID 173256646
CID 173256646
methyl (2S)-2-cyclohexylpent-4-ynoate
CID 58939028

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclohexyl-4-oxo-4-[(1R,2R)-2-pent-4-ynylcyclopropyl]oxybutanoic acid?
The IUPAC name of (2S)-2-cyclohexyl-4-oxo-4-[(1R,2R)-2-pent-4-ynylcyclopropyl]oxybutanoic acid (CID 153197642) is (2S)-2-cyclohexyl-4-oxo-4-[(1R,2R)-2-pent-4-ynylcyclopropyl]oxybutanoic acid.
What is the SMILES notation for (2S)-2-cyclohexyl-4-oxo-4-[(1R,2R)-2-pent-4-ynylcyclopropyl]oxybutanoic acid?
The canonical SMILES for (2S)-2-cyclohexyl-4-oxo-4-[(1R,2R)-2-pent-4-ynylcyclopropyl]oxybutanoic acid is C#CCCC[C@@H]1C[C@H]1OC(=O)C[C@H](C(=O)O)C1CCCCC1.
What is the InChIKey of (2S)-2-cyclohexyl-4-oxo-4-[(1R,2R)-2-pent-4-ynylcyclopropyl]oxybutanoic acid?
The InChIKey is WJHFOQQFBOEEKR-OWCLPIDISA-N. The full InChI is InChI=1S/C18H26O4/c1-2-3-5-10-14-11-16(14)22-17(19)12-15(18(20)21)13-8-6-4-7-9-13/h1,13-16H,3-12H2,(H,20,21)/t14-,15+,16-/m1/s1.
What are the key properties of (2S)-2-cyclohexyl-4-oxo-4-[(1R,2R)-2-pent-4-ynylcyclopropyl]oxybutanoic acid?
(2S)-2-cyclohexyl-4-oxo-4-[(1R,2R)-2-pent-4-ynylcyclopropyl]oxybutanoic acid has a molecular weight of 306.40 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclohexyl-4-oxo-4-[(1R,2R)-2-pent-4-ynylcyclopropyl]oxybutanoic acid is sourced from PubChem (CID 153197642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).