heptanoic acid;2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene

C37H64O2 — CID 174641388

IUPACheptanoic acid;2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
SMILESCC(C)=CCCC(C)=CCCC(C)=CCCC=C(C)CCC=C(C)CCC=C(C)C.CCCCCCC(=O)O
InChIInChI=1S/C30H50.C7H14O2/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4;1-2-3-4-5-6-7(8)9/h15-18,23-24H,9-14,19-22H2,1-8H3;2-6H2,1H3,(H,8,9)
InChIKeyZXOGASKAUZUKEA-UHFFFAOYSA-N
MW540.92 g/mol
LogP12.65
Rot. Bonds20

About heptanoic acid;2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene

heptanoic acid;2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene (PubChem CID 174641388) has the molecular formula C37H64O2 and a molecular weight of 540.92 g/mol. Its IUPAC name is heptanoic acid;2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene.

Molecular Properties

Compound Nameheptanoic acid;2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
PubChem CID174641388
Molecular FormulaC37H64O2
Molecular Weight540.92 g/mol
Exact Mass540.49
IUPAC Nameheptanoic acid;2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
SMILESCC(C)=CCCC(C)=CCCC(C)=CCCC=C(C)CCC=C(C)CCC=C(C)C.CCCCCCC(=O)O
InChIInChI=1S/C30H50.C7H14O2/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4;1-2-3-4-5-6-7(8)9/h15-18,23-24H,9-14,19-22H2,1-8H3;2-6H2,1H3,(H,8,9)
InChIKeyZXOGASKAUZUKEA-UHFFFAOYSA-N
XLogP12.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.92
LogP ≤ 512.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2E)-3,7-dimethylocta-2,6-dien-1-ol;docosanoic acid
CID 175327394
(6E,10E)-2,6,10-trimethylnonacosa-2,6,10-trien-14-one
CID 11442518
(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trienoic acid
CID 11076782
2,6-dimethyltetradeca-2,6-diene
CID 57189781
(8E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid
CID 58369785
(4E,8E,12E,16E)-5,9,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid
CID 102141695
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] decanoate
CID 56935986
CID 87085873
CID 87085873
CID 131879408
CID 131879408
(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid;dodecanoic acid;hexadecanoic acid;(6Z,9Z,28Z,31Z)-19-methylheptatriaconta-6,9,28,31-tetraene;(9Z,12Z)-octadeca-9,12-dienoic acid;octadecanoic acid;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid;(Z)-octadec-9-enoic acid;(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid;tetradecanoic acid
CID 162003744
[(2E)-3,7-dimethylocta-2,6-dienyl] dodecanoate
CID 6114709
3,7-dimethylocta-2,6-dienyl pentadecanoate
CID 173120607

Frequently Asked Questions

What is the IUPAC name of heptanoic acid;2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene?
The IUPAC name of heptanoic acid;2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene (CID 174641388) is heptanoic acid;2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene.
What is the SMILES notation for heptanoic acid;2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene?
The canonical SMILES for heptanoic acid;2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene is CC(C)=CCCC(C)=CCCC(C)=CCCC=C(C)CCC=C(C)CCC=C(C)C.CCCCCCC(=O)O.
What is the InChIKey of heptanoic acid;2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene?
The InChIKey is ZXOGASKAUZUKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50.C7H14O2/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4;1-2-3-4-5-6-7(8)9/h15-18,23-24H,9-14,19-22H2,1-8H3;2-6H2,1H3,(H,8,9).
What are the key properties of heptanoic acid;2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene?
heptanoic acid;2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene has a molecular weight of 540.92 g/mol, XLogP of 12.65, 20 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for heptanoic acid;2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene is sourced from PubChem (CID 174641388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).