2-[5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxan-2-yl]prop-2-enoic acid

C24H38O3 — CID 6374719

IUPAC2-[5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxan-2-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)C1CCC(CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)CO1
InChIInChI=1S/C24H38O3/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-14-22-15-16-23(27-17-22)21(5)24(25)26/h9,11,13,22-23H,5-8,10,12,14-17H2,1-4H3,(H,25,26)/b19-11+,20-13+
InChIKeyIFDPWHHQIPWEFF-UFTLRZAHSA-N
MW374.57 g/mol
LogP6.62
Rot. Bonds11

About 2-[5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxan-2-yl]prop-2-enoic acid

2-[5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxan-2-yl]prop-2-enoic acid (PubChem CID 6374719) has the molecular formula C24H38O3 and a molecular weight of 374.57 g/mol. Its IUPAC name is 2-[5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxan-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxan-2-yl]prop-2-enoic acid
PubChem CID6374719
Molecular FormulaC24H38O3
Molecular Weight374.57 g/mol
Exact Mass374.28
IUPAC Name2-[5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxan-2-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)C1CCC(CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)CO1
InChIInChI=1S/C24H38O3/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-14-22-15-16-23(27-17-22)21(5)24(25)26/h9,11,13,22-23H,5-8,10,12,14-17H2,1-4H3,(H,25,26)/b19-11+,20-13+
InChIKeyIFDPWHHQIPWEFF-UFTLRZAHSA-N
XLogP6.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.57
LogP ≤ 56.62
H-Bond Donors ≤ 51
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 2-[5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxan-2-yl]prop-2-enoic acid?
The IUPAC name of 2-[5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxan-2-yl]prop-2-enoic acid (CID 6374719) is 2-[5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxan-2-yl]prop-2-enoic acid.
What is the SMILES notation for 2-[5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxan-2-yl]prop-2-enoic acid?
The canonical SMILES for 2-[5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxan-2-yl]prop-2-enoic acid is C=C(C(=O)O)C1CCC(CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)CO1.
What is the InChIKey of 2-[5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxan-2-yl]prop-2-enoic acid?
The InChIKey is IFDPWHHQIPWEFF-UFTLRZAHSA-N. The full InChI is InChI=1S/C24H38O3/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-14-22-15-16-23(27-17-22)21(5)24(25)26/h9,11,13,22-23H,5-8,10,12,14-17H2,1-4H3,(H,25,26)/b19-11+,20-13+.
What are the key properties of 2-[5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxan-2-yl]prop-2-enoic acid?
2-[5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxan-2-yl]prop-2-enoic acid has a molecular weight of 374.57 g/mol, XLogP of 6.62, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxan-2-yl]prop-2-enoic acid is sourced from PubChem (CID 6374719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).