methyl 2-[(1S,3E,7E,11E)-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]prop-2-enoate

C21H32O2 — CID 163064817

IUPACmethyl 2-[(1S,3E,7E,11E)-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC1
InChIInChI=1S/C21H32O2/c1-16-8-6-10-17(2)12-14-20(19(4)21(22)23-5)15-13-18(3)11-7-9-16/h8,11-12,20H,4,6-7,9-10,13-15H2,1-3,5H3/b16-8+,17-12+,18-11+/t20-/m1/s1
InChIKeyCCLHTOSXGFHKGP-NEUPFZBPSA-N
MW316.49 g/mol
LogP5.91
Rot. Bonds2

About methyl 2-[(1S,3E,7E,11E)-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]prop-2-enoate

methyl 2-[(1S,3E,7E,11E)-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]prop-2-enoate (PubChem CID 163064817) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is methyl 2-[(1S,3E,7E,11E)-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(1S,3E,7E,11E)-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]prop-2-enoate
PubChem CID163064817
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Namemethyl 2-[(1S,3E,7E,11E)-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC1
InChIInChI=1S/C21H32O2/c1-16-8-6-10-17(2)12-14-20(19(4)21(22)23-5)15-13-18(3)11-7-9-16/h8,11-12,20H,4,6-7,9-10,13-15H2,1-3,5H3/b16-8+,17-12+,18-11+/t20-/m1/s1
InChIKeyCCLHTOSXGFHKGP-NEUPFZBPSA-N
XLogP5.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.49
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,3E,7E,11E)-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]prop-2-enoate?
The IUPAC name of methyl 2-[(1S,3E,7E,11E)-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]prop-2-enoate (CID 163064817) is methyl 2-[(1S,3E,7E,11E)-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(1S,3E,7E,11E)-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]prop-2-enoate?
The canonical SMILES for methyl 2-[(1S,3E,7E,11E)-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]prop-2-enoate is C=C(C(=O)OC)[C@@H]1C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC1.
What is the InChIKey of methyl 2-[(1S,3E,7E,11E)-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]prop-2-enoate?
The InChIKey is CCLHTOSXGFHKGP-NEUPFZBPSA-N. The full InChI is InChI=1S/C21H32O2/c1-16-8-6-10-17(2)12-14-20(19(4)21(22)23-5)15-13-18(3)11-7-9-16/h8,11-12,20H,4,6-7,9-10,13-15H2,1-3,5H3/b16-8+,17-12+,18-11+/t20-/m1/s1.
What are the key properties of methyl 2-[(1S,3E,7E,11E)-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]prop-2-enoate?
methyl 2-[(1S,3E,7E,11E)-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]prop-2-enoate has a molecular weight of 316.49 g/mol, XLogP of 5.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,3E,7E,11E)-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]prop-2-enoate is sourced from PubChem (CID 163064817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).