(1-hydroxy-2,2-dimethylpropyl) 2,3-di(ethylidene)hexanoate

C15H26O3 — CID 163215097

IUPAC(1-hydroxy-2,2-dimethylpropyl) 2,3-di(ethylidene)hexanoate
SMILESCC=C(CCC)C(=CC)C(=O)OC(O)C(C)(C)C
InChIInChI=1S/C15H26O3/c1-7-10-11(8-2)12(9-3)13(16)18-14(17)15(4,5)6/h8-9,14,17H,7,10H2,1-6H3
InChIKeyMAZHMOAJSFUEOT-UHFFFAOYSA-N
MW254.37 g/mol
LogP3.59
Rot. Bonds5

About (1-hydroxy-2,2-dimethylpropyl) 2,3-di(ethylidene)hexanoate

(1-hydroxy-2,2-dimethylpropyl) 2,3-di(ethylidene)hexanoate (PubChem CID 163215097) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (1-hydroxy-2,2-dimethylpropyl) 2,3-di(ethylidene)hexanoate.

Molecular Properties

Compound Name(1-hydroxy-2,2-dimethylpropyl) 2,3-di(ethylidene)hexanoate
PubChem CID163215097
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(1-hydroxy-2,2-dimethylpropyl) 2,3-di(ethylidene)hexanoate
SMILESCC=C(CCC)C(=CC)C(=O)OC(O)C(C)(C)C
InChIInChI=1S/C15H26O3/c1-7-10-11(8-2)12(9-3)13(16)18-14(17)15(4,5)6/h8-9,14,17H,7,10H2,1-6H3
InChIKeyMAZHMOAJSFUEOT-UHFFFAOYSA-N
XLogP3.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (1-hydroxy-2,2-dimethylpropyl) 2,3-di(ethylidene)hexanoate 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

Butyl-5-hydroxyfuran-2(5h)-one
CID 129743344
4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-hydroxy-2H-furan-5-one
CID 9856323
3-(2-Ethoxycarbonyl-6-methylcyclohexa-1,5-dien-1-yl)propanoic acid
CID 11310953
methyl 2-[(2-hydroxy-5-oxo-2H-furan-3-yl)methylidene]tridecanoate
CID 54108595
1-Hydroxyprop-2-enyl cyclopentene-1-carboxylate
CID 67659830
2,3-Di(cyclopenten-1-yl)prop-2-enoic acid;1-hydroxyprop-2-enyl prop-2-enoate
CID 67709469
4-(4,8-dimethylnona-3,7-dienyl)-2-hydroxy-2H-furan-5-one
CID 69910337
methyl (2Z)-2-[(2-hydroxy-5-oxo-2H-furan-3-yl)methylidene]tridecanoate
CID 70364941
(1-Hydroxy-2,2-dimethylpropyl) 2,3-di(cyclopenten-1-yl)prop-2-enoate
CID 70395765
3-(1-Hydroxypropoxycarbonyl)hept-2-enoic acid
CID 73471180
bis(3-hydroxypropyl) (E)-2-butylbut-2-enedioate
CID 87221324
Ethyl 6-hydroxy-2-(2-methylpropylidene)hexanoate
CID 88184407

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-2,2-dimethylpropyl) 2,3-di(ethylidene)hexanoate?
The IUPAC name of (1-hydroxy-2,2-dimethylpropyl) 2,3-di(ethylidene)hexanoate (CID 163215097) is (1-hydroxy-2,2-dimethylpropyl) 2,3-di(ethylidene)hexanoate.
What is the SMILES notation for (1-hydroxy-2,2-dimethylpropyl) 2,3-di(ethylidene)hexanoate?
The canonical SMILES for (1-hydroxy-2,2-dimethylpropyl) 2,3-di(ethylidene)hexanoate is CC=C(CCC)C(=CC)C(=O)OC(O)C(C)(C)C.
What is the InChIKey of (1-hydroxy-2,2-dimethylpropyl) 2,3-di(ethylidene)hexanoate?
The InChIKey is MAZHMOAJSFUEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O3/c1-7-10-11(8-2)12(9-3)13(16)18-14(17)15(4,5)6/h8-9,14,17H,7,10H2,1-6H3.
What are the key properties of (1-hydroxy-2,2-dimethylpropyl) 2,3-di(ethylidene)hexanoate?
(1-hydroxy-2,2-dimethylpropyl) 2,3-di(ethylidene)hexanoate has a molecular weight of 254.37 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-2,2-dimethylpropyl) 2,3-di(ethylidene)hexanoate is sourced from PubChem (CID 163215097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).