dodecyl 4,7-dihydroxy-2-methylhept-2-enoate

C20H38O4 — CID 91270227

IUPACdodecyl 4,7-dihydroxy-2-methylhept-2-enoate
SMILESCCCCCCCCCCCCOC(=O)C(C)=CC(O)CCCO
InChIInChI=1S/C20H38O4/c1-3-4-5-6-7-8-9-10-11-12-16-24-20(23)18(2)17-19(22)14-13-15-21/h17,19,21-22H,3-16H2,1-2H3
InChIKeyXUYLRQIDOBUKTH-UHFFFAOYSA-N
MW342.52 g/mol
LogP4.53
Rot. Bonds16

About dodecyl 4,7-dihydroxy-2-methylhept-2-enoate

dodecyl 4,7-dihydroxy-2-methylhept-2-enoate (PubChem CID 91270227) has the molecular formula C20H38O4 and a molecular weight of 342.52 g/mol. Its IUPAC name is dodecyl 4,7-dihydroxy-2-methylhept-2-enoate.

Molecular Properties

Compound Namedodecyl 4,7-dihydroxy-2-methylhept-2-enoate
PubChem CID91270227
Molecular FormulaC20H38O4
Molecular Weight342.52 g/mol
Exact Mass342.28
IUPAC Namedodecyl 4,7-dihydroxy-2-methylhept-2-enoate
SMILESCCCCCCCCCCCCOC(=O)C(C)=CC(O)CCCO
InChIInChI=1S/C20H38O4/c1-3-4-5-6-7-8-9-10-11-12-16-24-20(23)18(2)17-19(22)14-13-15-21/h17,19,21-22H,3-16H2,1-2H3
InChIKeyXUYLRQIDOBUKTH-UHFFFAOYSA-N
XLogP4.53
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.52
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dodecyl 4,7-dihydroxy-2-methylhept-2-enoate 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

(5S,8R,13S,16R)-(-)-Pyrenophorol
CID 10935870
Tonkinelin
CID 3083512
(5r,6s,16r,3e)-5,6-Dihydroxy-16-methyloxacyclohexadec-3-en-2-one
CID 15737231
(5R,6S,15S,16R,E)-5,6,15-Trihydroxy-16-methyloxacyclohexadec-3-en-2-one
CID 132967554
Aerocavin
CID 6444215
Reticulatamol
CID 85355815
Artemoin C
CID 129011026
Artemoin B
CID 129011027
Artemoin A
CID 129011028
Artemoin D
CID 131751462
Dihydroxy-cohibin A
CID 10438260
(1R,3Z,7S,9E,11S,17R)-11-hydroxy-7-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 11634453

Frequently Asked Questions

What is the IUPAC name of dodecyl 4,7-dihydroxy-2-methylhept-2-enoate?
The IUPAC name of dodecyl 4,7-dihydroxy-2-methylhept-2-enoate (CID 91270227) is dodecyl 4,7-dihydroxy-2-methylhept-2-enoate.
What is the SMILES notation for dodecyl 4,7-dihydroxy-2-methylhept-2-enoate?
The canonical SMILES for dodecyl 4,7-dihydroxy-2-methylhept-2-enoate is CCCCCCCCCCCCOC(=O)C(C)=CC(O)CCCO.
What is the InChIKey of dodecyl 4,7-dihydroxy-2-methylhept-2-enoate?
The InChIKey is XUYLRQIDOBUKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O4/c1-3-4-5-6-7-8-9-10-11-12-16-24-20(23)18(2)17-19(22)14-13-15-21/h17,19,21-22H,3-16H2,1-2H3.
What are the key properties of dodecyl 4,7-dihydroxy-2-methylhept-2-enoate?
dodecyl 4,7-dihydroxy-2-methylhept-2-enoate has a molecular weight of 342.52 g/mol, XLogP of 4.53, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 4,7-dihydroxy-2-methylhept-2-enoate is sourced from PubChem (CID 91270227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).