methyl (1Z,4R,7E,11Z)-4-(6-hydroxy-6-methylhept-1-en-2-yl)-7,11-dimethylcyclotetradeca-1,7,11-triene-1-carboxylate

C26H42O3 — CID 163044618

IUPACmethyl (1Z,4R,7E,11Z)-4-(6-hydroxy-6-methylhept-1-en-2-yl)-7,11-dimethylcyclotetradeca-1,7,11-triene-1-carboxylate
SMILESC=C(CCCC(C)(C)O)[C@H]1C/C=C(\C(=O)OC)CC/C=C(/C)CC/C=C(\C)CC1
InChIInChI=1S/C26H42O3/c1-20-10-7-11-21(2)15-16-23(22(3)13-9-19-26(4,5)28)17-18-24(14-8-12-20)25(27)29-6/h11-12,18,23,28H,3,7-10,13-17,19H2,1-2,4-6H3/b20-12-,21-11+,24-18-/t23-/m1/s1
InChIKeyXZCDHJHKPRCMJX-MZFMWBAISA-N
MW402.62 g/mol
LogP6.84
Rot. Bonds6

About methyl (1Z,4R,7E,11Z)-4-(6-hydroxy-6-methylhept-1-en-2-yl)-7,11-dimethylcyclotetradeca-1,7,11-triene-1-carboxylate

methyl (1Z,4R,7E,11Z)-4-(6-hydroxy-6-methylhept-1-en-2-yl)-7,11-dimethylcyclotetradeca-1,7,11-triene-1-carboxylate (PubChem CID 163044618) has the molecular formula C26H42O3 and a molecular weight of 402.62 g/mol. Its IUPAC name is methyl (1Z,4R,7E,11Z)-4-(6-hydroxy-6-methylhept-1-en-2-yl)-7,11-dimethylcyclotetradeca-1,7,11-triene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1Z,4R,7E,11Z)-4-(6-hydroxy-6-methylhept-1-en-2-yl)-7,11-dimethylcyclotetradeca-1,7,11-triene-1-carboxylate
PubChem CID163044618
Molecular FormulaC26H42O3
Molecular Weight402.62 g/mol
Exact Mass402.31
IUPAC Namemethyl (1Z,4R,7E,11Z)-4-(6-hydroxy-6-methylhept-1-en-2-yl)-7,11-dimethylcyclotetradeca-1,7,11-triene-1-carboxylate
SMILESC=C(CCCC(C)(C)O)[C@H]1C/C=C(\C(=O)OC)CC/C=C(/C)CC/C=C(\C)CC1
InChIInChI=1S/C26H42O3/c1-20-10-7-11-21(2)15-16-23(22(3)13-9-19-26(4,5)28)17-18-24(14-8-12-20)25(27)29-6/h11-12,18,23,28H,3,7-10,13-17,19H2,1-2,4-6H3/b20-12-,21-11+,24-18-/t23-/m1/s1
InChIKeyXZCDHJHKPRCMJX-MZFMWBAISA-N
XLogP6.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.62
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (1Z,4R,7E,11Z)-4-(6-hydroxy-6-methylhept-1-en-2-yl)-7,11-dimethylcyclotetradeca-1,7,11-triene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1Z,4R,7E,11Z)-4-(6-hydroxy-6-methylhept-1-en-2-yl)-7,11-dimethylcyclotetradeca-1,7,11-triene-1-carboxylate?
The IUPAC name of methyl (1Z,4R,7E,11Z)-4-(6-hydroxy-6-methylhept-1-en-2-yl)-7,11-dimethylcyclotetradeca-1,7,11-triene-1-carboxylate (CID 163044618) is methyl (1Z,4R,7E,11Z)-4-(6-hydroxy-6-methylhept-1-en-2-yl)-7,11-dimethylcyclotetradeca-1,7,11-triene-1-carboxylate.
What is the SMILES notation for methyl (1Z,4R,7E,11Z)-4-(6-hydroxy-6-methylhept-1-en-2-yl)-7,11-dimethylcyclotetradeca-1,7,11-triene-1-carboxylate?
The canonical SMILES for methyl (1Z,4R,7E,11Z)-4-(6-hydroxy-6-methylhept-1-en-2-yl)-7,11-dimethylcyclotetradeca-1,7,11-triene-1-carboxylate is C=C(CCCC(C)(C)O)[C@H]1C/C=C(\C(=O)OC)CC/C=C(/C)CC/C=C(\C)CC1.
What is the InChIKey of methyl (1Z,4R,7E,11Z)-4-(6-hydroxy-6-methylhept-1-en-2-yl)-7,11-dimethylcyclotetradeca-1,7,11-triene-1-carboxylate?
The InChIKey is XZCDHJHKPRCMJX-MZFMWBAISA-N. The full InChI is InChI=1S/C26H42O3/c1-20-10-7-11-21(2)15-16-23(22(3)13-9-19-26(4,5)28)17-18-24(14-8-12-20)25(27)29-6/h11-12,18,23,28H,3,7-10,13-17,19H2,1-2,4-6H3/b20-12-,21-11+,24-18-/t23-/m1/s1.
What are the key properties of methyl (1Z,4R,7E,11Z)-4-(6-hydroxy-6-methylhept-1-en-2-yl)-7,11-dimethylcyclotetradeca-1,7,11-triene-1-carboxylate?
methyl (1Z,4R,7E,11Z)-4-(6-hydroxy-6-methylhept-1-en-2-yl)-7,11-dimethylcyclotetradeca-1,7,11-triene-1-carboxylate has a molecular weight of 402.62 g/mol, XLogP of 6.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1Z,4R,7E,11Z)-4-(6-hydroxy-6-methylhept-1-en-2-yl)-7,11-dimethylcyclotetradeca-1,7,11-triene-1-carboxylate is sourced from PubChem (CID 163044618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).