butyl (2Z)-3-hydroxy-2-methylpenta-2,4-dienoate

C10H16O3 — CID 142744070

IUPACbutyl (2Z)-3-hydroxy-2-methylpenta-2,4-dienoate
SMILESC=C/C(O)=C(\C)C(=O)OCCCC
InChIInChI=1S/C10H16O3/c1-4-6-7-13-10(12)8(3)9(11)5-2/h5,11H,2,4,6-7H2,1,3H3/b9-8-
InChIKeyARKRDPJBISMGOW-HJWRWDBZSA-N
MW184.23 g/mol
LogP2.35
Rot. Bonds5

About butyl (2Z)-3-hydroxy-2-methylpenta-2,4-dienoate

butyl (2Z)-3-hydroxy-2-methylpenta-2,4-dienoate (PubChem CID 142744070) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is butyl (2Z)-3-hydroxy-2-methylpenta-2,4-dienoate.

Molecular Properties

Compound Namebutyl (2Z)-3-hydroxy-2-methylpenta-2,4-dienoate
PubChem CID142744070
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Namebutyl (2Z)-3-hydroxy-2-methylpenta-2,4-dienoate
SMILESC=C/C(O)=C(\C)C(=O)OCCCC
InChIInChI=1S/C10H16O3/c1-4-6-7-13-10(12)8(3)9(11)5-2/h5,11H,2,4,6-7H2,1,3H3/b9-8-
InChIKeyARKRDPJBISMGOW-HJWRWDBZSA-N
XLogP2.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze butyl (2Z)-3-hydroxy-2-methylpenta-2,4-dienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2Z)-3-hydroxy-2-methylpenta-2,4-dienoate
CID 54721321
dibutyl (Z)-2,3-dimethylbut-2-enedioate
CID 87788407
acetic acid;dibutyl oxalate
CID 175057200
dipentyl (Z)-2,3-dimethylbut-2-enedioate
CID 175563283
acetic acid;butyl prop-2-enoate;prop-2-enoic acid
CID 159700661
butyl 3-(2-aminoethyl)-2-methylhept-2-enoate
CID 90947574
acetic acid;dibutyl (Z)-2-ethenylbut-2-enedioate
CID 174802121
butyl 2-hydroxyprop-2-enoate
CID 18317140
dioctyl 2,3-dimethylbut-2-enedioate
CID 173381299
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid
CID 161441199
butyl 2-methylprop-2-enoate;carbamic acid
CID 174813698
dibutyl 2-ethyl-3-methylbut-2-enedioate
CID 123808733

Frequently Asked Questions

What is the IUPAC name of butyl (2Z)-3-hydroxy-2-methylpenta-2,4-dienoate?
The IUPAC name of butyl (2Z)-3-hydroxy-2-methylpenta-2,4-dienoate (CID 142744070) is butyl (2Z)-3-hydroxy-2-methylpenta-2,4-dienoate.
What is the SMILES notation for butyl (2Z)-3-hydroxy-2-methylpenta-2,4-dienoate?
The canonical SMILES for butyl (2Z)-3-hydroxy-2-methylpenta-2,4-dienoate is C=C/C(O)=C(\C)C(=O)OCCCC.
What is the InChIKey of butyl (2Z)-3-hydroxy-2-methylpenta-2,4-dienoate?
The InChIKey is ARKRDPJBISMGOW-HJWRWDBZSA-N. The full InChI is InChI=1S/C10H16O3/c1-4-6-7-13-10(12)8(3)9(11)5-2/h5,11H,2,4,6-7H2,1,3H3/b9-8-.
What are the key properties of butyl (2Z)-3-hydroxy-2-methylpenta-2,4-dienoate?
butyl (2Z)-3-hydroxy-2-methylpenta-2,4-dienoate has a molecular weight of 184.23 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2Z)-3-hydroxy-2-methylpenta-2,4-dienoate is sourced from PubChem (CID 142744070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).