4-[(1R,2S)-2-[(3S)-3-hydroxybutyl]-3,3-dimethylcyclobutyl]pent-4-enoic acid

C15H26O3 — CID 162982466

IUPAC4-[(1R,2S)-2-[(3S)-3-hydroxybutyl]-3,3-dimethylcyclobutyl]pent-4-enoic acid
SMILESC=C(CCC(=O)O)[C@@H]1CC(C)(C)[C@H]1CC[C@H](C)O
InChIInChI=1S/C15H26O3/c1-10(5-8-14(17)18)12-9-15(3,4)13(12)7-6-11(2)16/h11-13,16H,1,5-9H2,2-4H3,(H,17,18)/t11-,12-,13-/m0/s1
InChIKeyRFRFRFCFKSGCHT-AVGNSLFASA-N
MW254.37 g/mol
LogP3.23
Rot. Bonds7

About 4-[(1R,2S)-2-[(3S)-3-hydroxybutyl]-3,3-dimethylcyclobutyl]pent-4-enoic acid

4-[(1R,2S)-2-[(3S)-3-hydroxybutyl]-3,3-dimethylcyclobutyl]pent-4-enoic acid (PubChem CID 162982466) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is 4-[(1R,2S)-2-[(3S)-3-hydroxybutyl]-3,3-dimethylcyclobutyl]pent-4-enoic acid.

Molecular Properties

Compound Name4-[(1R,2S)-2-[(3S)-3-hydroxybutyl]-3,3-dimethylcyclobutyl]pent-4-enoic acid
PubChem CID162982466
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name4-[(1R,2S)-2-[(3S)-3-hydroxybutyl]-3,3-dimethylcyclobutyl]pent-4-enoic acid
SMILESC=C(CCC(=O)O)[C@@H]1CC(C)(C)[C@H]1CC[C@H](C)O
InChIInChI=1S/C15H26O3/c1-10(5-8-14(17)18)12-9-15(3,4)13(12)7-6-11(2)16/h11-13,16H,1,5-9H2,2-4H3,(H,17,18)/t11-,12-,13-/m0/s1
InChIKeyRFRFRFCFKSGCHT-AVGNSLFASA-N
XLogP3.23
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2-carboxyethyl)-3,3-dimethylcyclobutyl]pent-4-enoic acid
CID 102276758
hexanedioic acid;hexane-2,5-diol
CID 160536258
(2E)-6-[(1R,2R)-3,3-dimethyl-2-(3-methylbut-3-enyl)cyclobutyl]-N-prop-2-enylhepta-2,6-dienamide
CID 77014335
2-[(Z)-6-[(1R,4S)-4-(5,5-dimethoxypent-1-en-2-yl)-2,2-dimethylcyclobutyl]-4-methylhex-3-enyl]-2-methyl-1,3-dioxolane
CID 102465219
20-hydroxyhenicosanoic acid
CID 19591814
19-hydroxyicosanoic acid
CID 14535566
(4R,7R)-4,7-dihydroxyoctanoic acid
CID 90401423
trans-(4R,5S)-4-[(3R)-3-hydroxybutyl]-5-(hydroxymethyl)-3,3-dimethylcyclohexan-1-one
CID 14587390
2-hydroxy-4-(4-hydroxy-2,2,6-trimethylcyclohexyl)butanoic acid
CID 163093953
(E,7S,10R)-10-hydroxy-4-methylidene-7-propan-2-ylundec-5-enoic acid
CID 156583024
3-(3-hydroxybutyl)-5,5-dimethylpyrrolidin-2-one
CID 139389161
acetic acid;hexane-2,5-diol
CID 71365730

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S)-2-[(3S)-3-hydroxybutyl]-3,3-dimethylcyclobutyl]pent-4-enoic acid?
The IUPAC name of 4-[(1R,2S)-2-[(3S)-3-hydroxybutyl]-3,3-dimethylcyclobutyl]pent-4-enoic acid (CID 162982466) is 4-[(1R,2S)-2-[(3S)-3-hydroxybutyl]-3,3-dimethylcyclobutyl]pent-4-enoic acid.
What is the SMILES notation for 4-[(1R,2S)-2-[(3S)-3-hydroxybutyl]-3,3-dimethylcyclobutyl]pent-4-enoic acid?
The canonical SMILES for 4-[(1R,2S)-2-[(3S)-3-hydroxybutyl]-3,3-dimethylcyclobutyl]pent-4-enoic acid is C=C(CCC(=O)O)[C@@H]1CC(C)(C)[C@H]1CC[C@H](C)O.
What is the InChIKey of 4-[(1R,2S)-2-[(3S)-3-hydroxybutyl]-3,3-dimethylcyclobutyl]pent-4-enoic acid?
The InChIKey is RFRFRFCFKSGCHT-AVGNSLFASA-N. The full InChI is InChI=1S/C15H26O3/c1-10(5-8-14(17)18)12-9-15(3,4)13(12)7-6-11(2)16/h11-13,16H,1,5-9H2,2-4H3,(H,17,18)/t11-,12-,13-/m0/s1.
What are the key properties of 4-[(1R,2S)-2-[(3S)-3-hydroxybutyl]-3,3-dimethylcyclobutyl]pent-4-enoic acid?
4-[(1R,2S)-2-[(3S)-3-hydroxybutyl]-3,3-dimethylcyclobutyl]pent-4-enoic acid has a molecular weight of 254.37 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2S)-2-[(3S)-3-hydroxybutyl]-3,3-dimethylcyclobutyl]pent-4-enoic acid is sourced from PubChem (CID 162982466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).