methyl (Z,3S)-4,6-diethyl-3,6-dihydroxy-8-methyldodec-4-enoate

C18H34O4 — CID 71720654

IUPACmethyl (Z,3S)-4,6-diethyl-3,6-dihydroxy-8-methyldodec-4-enoate
SMILESCCCCC(C)CC(O)(/C=C(/CC)[C@@H](O)CC(=O)OC)CC
InChIInChI=1S/C18H34O4/c1-6-9-10-14(4)12-18(21,8-3)13-15(7-2)16(19)11-17(20)22-5/h13-14,16,19,21H,6-12H2,1-5H3/b15-13-/t14?,16-,18?/m0/s1
InChIKeyOVELAJGOVXIXTI-FAVBXDADSA-N
MW314.47 g/mol
LogP3.60
Rot. Bonds11

About methyl (Z,3S)-4,6-diethyl-3,6-dihydroxy-8-methyldodec-4-enoate

methyl (Z,3S)-4,6-diethyl-3,6-dihydroxy-8-methyldodec-4-enoate (PubChem CID 71720654) has the molecular formula C18H34O4 and a molecular weight of 314.47 g/mol. Its IUPAC name is methyl (Z,3S)-4,6-diethyl-3,6-dihydroxy-8-methyldodec-4-enoate.

Molecular Properties

Compound Namemethyl (Z,3S)-4,6-diethyl-3,6-dihydroxy-8-methyldodec-4-enoate
PubChem CID71720654
Molecular FormulaC18H34O4
Molecular Weight314.47 g/mol
Exact Mass314.25
IUPAC Namemethyl (Z,3S)-4,6-diethyl-3,6-dihydroxy-8-methyldodec-4-enoate
SMILESCCCCC(C)CC(O)(/C=C(/CC)[C@@H](O)CC(=O)OC)CC
InChIInChI=1S/C18H34O4/c1-6-9-10-14(4)12-18(21,8-3)13-15(7-2)16(19)11-17(20)22-5/h13-14,16,19,21H,6-12H2,1-5H3/b15-13-/t14?,16-,18?/m0/s1
InChIKeyOVELAJGOVXIXTI-FAVBXDADSA-N
XLogP3.60
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (Z,3S)-4,6-diethyl-3,6-dihydroxy-8-methyldodec-4-enoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (Z,3S)-4,6-diethyl-3,6-dihydroxy-8-methyldodec-4-enoate?
The IUPAC name of methyl (Z,3S)-4,6-diethyl-3,6-dihydroxy-8-methyldodec-4-enoate (CID 71720654) is methyl (Z,3S)-4,6-diethyl-3,6-dihydroxy-8-methyldodec-4-enoate.
What is the SMILES notation for methyl (Z,3S)-4,6-diethyl-3,6-dihydroxy-8-methyldodec-4-enoate?
The canonical SMILES for methyl (Z,3S)-4,6-diethyl-3,6-dihydroxy-8-methyldodec-4-enoate is CCCCC(C)CC(O)(/C=C(/CC)[C@@H](O)CC(=O)OC)CC.
What is the InChIKey of methyl (Z,3S)-4,6-diethyl-3,6-dihydroxy-8-methyldodec-4-enoate?
The InChIKey is OVELAJGOVXIXTI-FAVBXDADSA-N. The full InChI is InChI=1S/C18H34O4/c1-6-9-10-14(4)12-18(21,8-3)13-15(7-2)16(19)11-17(20)22-5/h13-14,16,19,21H,6-12H2,1-5H3/b15-13-/t14?,16-,18?/m0/s1.
What are the key properties of methyl (Z,3S)-4,6-diethyl-3,6-dihydroxy-8-methyldodec-4-enoate?
methyl (Z,3S)-4,6-diethyl-3,6-dihydroxy-8-methyldodec-4-enoate has a molecular weight of 314.47 g/mol, XLogP of 3.60, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z,3S)-4,6-diethyl-3,6-dihydroxy-8-methyldodec-4-enoate is sourced from PubChem (CID 71720654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).