(2Z,4E,7R,12R,13R)-13-formyl-12,14-dihydroxy-3,5,7-trimethyltetradeca-2,4-dienoic acid

C18H30O5 — CID 137349305

IUPAC(2Z,4E,7R,12R,13R)-13-formyl-12,14-dihydroxy-3,5,7-trimethyltetradeca-2,4-dienoic acid
SMILESCC(=C/C(=O)O)/C=C(\C)C[C@H](C)CCCC[C@@H](O)[C@H](C=O)CO
InChIInChI=1S/C18H30O5/c1-13(8-14(2)9-15(3)10-18(22)23)6-4-5-7-17(21)16(11-19)12-20/h9-11,13,16-17,20-21H,4-8,12H2,1-3H3,(H,22,23)/b14-9+,15-10-/t13-,16-,17-/m1/s1
InChIKeyCJCDMTWCUXKYGF-CVMZGLRPSA-N
MW326.43 g/mol
LogP2.72
Rot. Bonds12

About (2Z,4E,7R,12R,13R)-13-formyl-12,14-dihydroxy-3,5,7-trimethyltetradeca-2,4-dienoic acid

(2Z,4E,7R,12R,13R)-13-formyl-12,14-dihydroxy-3,5,7-trimethyltetradeca-2,4-dienoic acid (PubChem CID 137349305) has the molecular formula C18H30O5 and a molecular weight of 326.43 g/mol. Its IUPAC name is (2Z,4E,7R,12R,13R)-13-formyl-12,14-dihydroxy-3,5,7-trimethyltetradeca-2,4-dienoic acid.

Molecular Properties

Compound Name(2Z,4E,7R,12R,13R)-13-formyl-12,14-dihydroxy-3,5,7-trimethyltetradeca-2,4-dienoic acid
PubChem CID137349305
Molecular FormulaC18H30O5
Molecular Weight326.43 g/mol
Exact Mass326.21
IUPAC Name(2Z,4E,7R,12R,13R)-13-formyl-12,14-dihydroxy-3,5,7-trimethyltetradeca-2,4-dienoic acid
SMILESCC(=C/C(=O)O)/C=C(\C)C[C@H](C)CCCC[C@@H](O)[C@H](C=O)CO
InChIInChI=1S/C18H30O5/c1-13(8-14(2)9-15(3)10-18(22)23)6-4-5-7-17(21)16(11-19)12-20/h9-11,13,16-17,20-21H,4-8,12H2,1-3H3,(H,22,23)/b14-9+,15-10-/t13-,16-,17-/m1/s1
InChIKeyCJCDMTWCUXKYGF-CVMZGLRPSA-N
XLogP2.72
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E,7R,12R,13R)-13-formyl-12,14-dihydroxy-3,5,7-trimethyltetradeca-2,4-dienoic acid?
The IUPAC name of (2Z,4E,7R,12R,13R)-13-formyl-12,14-dihydroxy-3,5,7-trimethyltetradeca-2,4-dienoic acid (CID 137349305) is (2Z,4E,7R,12R,13R)-13-formyl-12,14-dihydroxy-3,5,7-trimethyltetradeca-2,4-dienoic acid.
What is the SMILES notation for (2Z,4E,7R,12R,13R)-13-formyl-12,14-dihydroxy-3,5,7-trimethyltetradeca-2,4-dienoic acid?
The canonical SMILES for (2Z,4E,7R,12R,13R)-13-formyl-12,14-dihydroxy-3,5,7-trimethyltetradeca-2,4-dienoic acid is CC(=C/C(=O)O)/C=C(\C)C[C@H](C)CCCC[C@@H](O)[C@H](C=O)CO.
What is the InChIKey of (2Z,4E,7R,12R,13R)-13-formyl-12,14-dihydroxy-3,5,7-trimethyltetradeca-2,4-dienoic acid?
The InChIKey is CJCDMTWCUXKYGF-CVMZGLRPSA-N. The full InChI is InChI=1S/C18H30O5/c1-13(8-14(2)9-15(3)10-18(22)23)6-4-5-7-17(21)16(11-19)12-20/h9-11,13,16-17,20-21H,4-8,12H2,1-3H3,(H,22,23)/b14-9+,15-10-/t13-,16-,17-/m1/s1.
What are the key properties of (2Z,4E,7R,12R,13R)-13-formyl-12,14-dihydroxy-3,5,7-trimethyltetradeca-2,4-dienoic acid?
(2Z,4E,7R,12R,13R)-13-formyl-12,14-dihydroxy-3,5,7-trimethyltetradeca-2,4-dienoic acid has a molecular weight of 326.43 g/mol, XLogP of 2.72, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E,7R,12R,13R)-13-formyl-12,14-dihydroxy-3,5,7-trimethyltetradeca-2,4-dienoic acid is sourced from PubChem (CID 137349305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).