(2Z,7E,11E)-14-(furan-3-yl)-3-(hydroxymethyl)-7,11-dimethyltetradeca-2,7,11-trienoic acid

C21H30O4 — CID 25158445

IUPAC(2Z,7E,11E)-14-(furan-3-yl)-3-(hydroxymethyl)-7,11-dimethyltetradeca-2,7,11-trienoic acid
SMILESC/C(=C\CCc1ccoc1)CC/C=C(\C)CCC/C(=C/C(=O)O)CO
InChIInChI=1S/C21H30O4/c1-17(8-4-10-19-12-13-25-16-19)6-3-7-18(2)9-5-11-20(15-22)14-21(23)24/h7-8,12-14,16,22H,3-6,9-11,15H2,1-2H3,(H,23,24)/b17-8+,18-7+,20-14-
InChIKeyMTSKJQBUODMMBU-XKZIPUJRSA-N
MW346.47 g/mol
LogP5.06
Rot. Bonds12

About (2Z,7E,11E)-14-(furan-3-yl)-3-(hydroxymethyl)-7,11-dimethyltetradeca-2,7,11-trienoic acid

(2Z,7E,11E)-14-(furan-3-yl)-3-(hydroxymethyl)-7,11-dimethyltetradeca-2,7,11-trienoic acid (PubChem CID 25158445) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is (2Z,7E,11E)-14-(furan-3-yl)-3-(hydroxymethyl)-7,11-dimethyltetradeca-2,7,11-trienoic acid.

Molecular Properties

Compound Name(2Z,7E,11E)-14-(furan-3-yl)-3-(hydroxymethyl)-7,11-dimethyltetradeca-2,7,11-trienoic acid
PubChem CID25158445
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name(2Z,7E,11E)-14-(furan-3-yl)-3-(hydroxymethyl)-7,11-dimethyltetradeca-2,7,11-trienoic acid
SMILESC/C(=C\CCc1ccoc1)CC/C=C(\C)CCC/C(=C/C(=O)O)CO
InChIInChI=1S/C21H30O4/c1-17(8-4-10-19-12-13-25-16-19)6-3-7-18(2)9-5-11-20(15-22)14-21(23)24/h7-8,12-14,16,22H,3-6,9-11,15H2,1-2H3,(H,23,24)/b17-8+,18-7+,20-14-
InChIKeyMTSKJQBUODMMBU-XKZIPUJRSA-N
XLogP5.06
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.47
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2Z,7E,11E)-14-(furan-3-yl)-3-(hydroxymethyl)-7,11-dimethyltetradeca-2,7,11-trienoic acid with MolForge

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Related Compounds

3-(4,8-dimethylpentadeca-3,7-dienyl)furan
CID 74218572
3-[(3E)-4,8-dimethylnona-3,7-dienyl]furan
CID 5316534
3-(4,8,12,16,20-pentamethylhenicosa-3,7,11,15-tetraenyl)furan
CID 123833340
3-[(3E,7E,11E,15E,19E)-4,8,12,16,20,22-hexamethyltricosa-3,7,11,15,19,21-hexaenyl]furan
CID 89431414
3-(4,8,12,16-tetramethylhenicosa-3,7,11,15,19-pentaenyl)furan
CID 123177359
(3E,7E)-1,11-bis(furan-3-yl)-4,8-dimethylundeca-3,7-dien-6-one
CID 15625486
3-(4,8,12,16-tetramethylicosa-3,7,11,15,18-pentaenyl)furan
CID 123271436
3-[(3E,7E,11E,15E,19E)-4,8,12,16,20-pentamethyltetracosa-3,7,11,15,19-pentaen-23-ynyl]furan
CID 89431367
3-(4,8,12,16-tetramethylnonadeca-3,7,11,15-tetraen-18-ynyl)furan
CID 123470713
13-(furan-3-yl)-4-hydroxy-2,6,10-trimethyltrideca-2,6,10-trien-5-one
CID 162994880
4-[(4E,8E)-11-(furan-3-yl)-4,8-dimethylundeca-4,8-dienyl]thiomorpholine
CID 155811540
3-[(3E,7E,11E)-8,12,16-trimethylheptadeca-3,7,11,15-tetraenyl]furan
CID 54588647

Frequently Asked Questions

What is the IUPAC name of (2Z,7E,11E)-14-(furan-3-yl)-3-(hydroxymethyl)-7,11-dimethyltetradeca-2,7,11-trienoic acid?
The IUPAC name of (2Z,7E,11E)-14-(furan-3-yl)-3-(hydroxymethyl)-7,11-dimethyltetradeca-2,7,11-trienoic acid (CID 25158445) is (2Z,7E,11E)-14-(furan-3-yl)-3-(hydroxymethyl)-7,11-dimethyltetradeca-2,7,11-trienoic acid.
What is the SMILES notation for (2Z,7E,11E)-14-(furan-3-yl)-3-(hydroxymethyl)-7,11-dimethyltetradeca-2,7,11-trienoic acid?
The canonical SMILES for (2Z,7E,11E)-14-(furan-3-yl)-3-(hydroxymethyl)-7,11-dimethyltetradeca-2,7,11-trienoic acid is C/C(=C\CCc1ccoc1)CC/C=C(\C)CCC/C(=C/C(=O)O)CO.
What is the InChIKey of (2Z,7E,11E)-14-(furan-3-yl)-3-(hydroxymethyl)-7,11-dimethyltetradeca-2,7,11-trienoic acid?
The InChIKey is MTSKJQBUODMMBU-XKZIPUJRSA-N. The full InChI is InChI=1S/C21H30O4/c1-17(8-4-10-19-12-13-25-16-19)6-3-7-18(2)9-5-11-20(15-22)14-21(23)24/h7-8,12-14,16,22H,3-6,9-11,15H2,1-2H3,(H,23,24)/b17-8+,18-7+,20-14-.
What are the key properties of (2Z,7E,11E)-14-(furan-3-yl)-3-(hydroxymethyl)-7,11-dimethyltetradeca-2,7,11-trienoic acid?
(2Z,7E,11E)-14-(furan-3-yl)-3-(hydroxymethyl)-7,11-dimethyltetradeca-2,7,11-trienoic acid has a molecular weight of 346.47 g/mol, XLogP of 5.06, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,7E,11E)-14-(furan-3-yl)-3-(hydroxymethyl)-7,11-dimethyltetradeca-2,7,11-trienoic acid is sourced from PubChem (CID 25158445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).