methyl 5-acetyloxy-5-[2-[(1E,3E)-5-acetyloxytrideca-1,3-dienyl]cyclohexyl]pentanoate

C29H48O6 — CID 14851447

IUPACmethyl 5-acetyloxy-5-[2-[(1E,3E)-5-acetyloxytrideca-1,3-dienyl]cyclohexyl]pentanoate
SMILESCCCCCCCCC(/C=C/C=C/C1CCCCC1C(CCCC(=O)OC)OC(C)=O)OC(C)=O
InChIInChI=1S/C29H48O6/c1-5-6-7-8-9-10-18-26(34-23(2)30)19-13-11-16-25-17-12-14-20-27(25)28(35-24(3)31)21-15-22-29(32)33-4/h11,13,16,19,25-28H,5-10,12,14-15,17-18,20-22H2,1-4H3/b16-11+,19-13+
InChIKeyZHKMUUIMMAYLJA-TWCBSTONSA-N
MW492.70 g/mol
LogP6.86
Rot. Bonds17

About methyl 5-acetyloxy-5-[2-[(1E,3E)-5-acetyloxytrideca-1,3-dienyl]cyclohexyl]pentanoate

methyl 5-acetyloxy-5-[2-[(1E,3E)-5-acetyloxytrideca-1,3-dienyl]cyclohexyl]pentanoate (PubChem CID 14851447) has the molecular formula C29H48O6 and a molecular weight of 492.70 g/mol. Its IUPAC name is methyl 5-acetyloxy-5-[2-[(1E,3E)-5-acetyloxytrideca-1,3-dienyl]cyclohexyl]pentanoate.

Molecular Properties

Compound Namemethyl 5-acetyloxy-5-[2-[(1E,3E)-5-acetyloxytrideca-1,3-dienyl]cyclohexyl]pentanoate
PubChem CID14851447
Molecular FormulaC29H48O6
Molecular Weight492.70 g/mol
Exact Mass492.35
IUPAC Namemethyl 5-acetyloxy-5-[2-[(1E,3E)-5-acetyloxytrideca-1,3-dienyl]cyclohexyl]pentanoate
SMILESCCCCCCCCC(/C=C/C=C/C1CCCCC1C(CCCC(=O)OC)OC(C)=O)OC(C)=O
InChIInChI=1S/C29H48O6/c1-5-6-7-8-9-10-18-26(34-23(2)30)19-13-11-16-25-17-12-14-20-27(25)28(35-24(3)31)21-15-22-29(32)33-4/h11,13,16,19,25-28H,5-10,12,14-15,17-18,20-22H2,1-4H3/b16-11+,19-13+
InChIKeyZHKMUUIMMAYLJA-TWCBSTONSA-N
XLogP6.86
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.70
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl 5-acetyloxy-5-[2-[(1E,3E)-5-acetyloxytrideca-1,3-dienyl]cyclohexyl]pentanoate 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 5-acetyloxy-5-[2-[(1E,3E)-5-acetyloxytrideca-1,3-dienyl]cyclohexyl]pentanoate?
The IUPAC name of methyl 5-acetyloxy-5-[2-[(1E,3E)-5-acetyloxytrideca-1,3-dienyl]cyclohexyl]pentanoate (CID 14851447) is methyl 5-acetyloxy-5-[2-[(1E,3E)-5-acetyloxytrideca-1,3-dienyl]cyclohexyl]pentanoate.
What is the SMILES notation for methyl 5-acetyloxy-5-[2-[(1E,3E)-5-acetyloxytrideca-1,3-dienyl]cyclohexyl]pentanoate?
The canonical SMILES for methyl 5-acetyloxy-5-[2-[(1E,3E)-5-acetyloxytrideca-1,3-dienyl]cyclohexyl]pentanoate is CCCCCCCCC(/C=C/C=C/C1CCCCC1C(CCCC(=O)OC)OC(C)=O)OC(C)=O.
What is the InChIKey of methyl 5-acetyloxy-5-[2-[(1E,3E)-5-acetyloxytrideca-1,3-dienyl]cyclohexyl]pentanoate?
The InChIKey is ZHKMUUIMMAYLJA-TWCBSTONSA-N. The full InChI is InChI=1S/C29H48O6/c1-5-6-7-8-9-10-18-26(34-23(2)30)19-13-11-16-25-17-12-14-20-27(25)28(35-24(3)31)21-15-22-29(32)33-4/h11,13,16,19,25-28H,5-10,12,14-15,17-18,20-22H2,1-4H3/b16-11+,19-13+.
What are the key properties of methyl 5-acetyloxy-5-[2-[(1E,3E)-5-acetyloxytrideca-1,3-dienyl]cyclohexyl]pentanoate?
methyl 5-acetyloxy-5-[2-[(1E,3E)-5-acetyloxytrideca-1,3-dienyl]cyclohexyl]pentanoate has a molecular weight of 492.70 g/mol, XLogP of 6.86, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyloxy-5-[2-[(1E,3E)-5-acetyloxytrideca-1,3-dienyl]cyclohexyl]pentanoate is sourced from PubChem (CID 14851447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).