5-(2-decyltetradecoxy)-2-methylpent-2-enoic acid

C30H58O3 — CID 173008907

IUPAC5-(2-decyltetradecoxy)-2-methylpent-2-enoic acid
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)COCCC=C(C)C(=O)O
InChIInChI=1S/C30H58O3/c1-4-6-8-10-12-14-15-17-19-21-25-29(24-20-18-16-13-11-9-7-5-2)27-33-26-22-23-28(3)30(31)32/h23,29H,4-22,24-27H2,1-3H3,(H,31,32)
InChIKeyZBVCJLHKIVVNHA-UHFFFAOYSA-N
MW466.79 g/mol
LogP9.88
Rot. Bonds26

About 5-(2-decyltetradecoxy)-2-methylpent-2-enoic acid

5-(2-decyltetradecoxy)-2-methylpent-2-enoic acid (PubChem CID 173008907) has the molecular formula C30H58O3 and a molecular weight of 466.79 g/mol. Its IUPAC name is 5-(2-decyltetradecoxy)-2-methylpent-2-enoic acid.

Molecular Properties

Compound Name5-(2-decyltetradecoxy)-2-methylpent-2-enoic acid
PubChem CID173008907
Molecular FormulaC30H58O3
Molecular Weight466.79 g/mol
Exact Mass466.44
IUPAC Name5-(2-decyltetradecoxy)-2-methylpent-2-enoic acid
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)COCCC=C(C)C(=O)O
InChIInChI=1S/C30H58O3/c1-4-6-8-10-12-14-15-17-19-21-25-29(24-20-18-16-13-11-9-7-5-2)27-33-26-22-23-28(3)30(31)32/h23,29H,4-22,24-27H2,1-3H3,(H,31,32)
InChIKeyZBVCJLHKIVVNHA-UHFFFAOYSA-N
XLogP9.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.79
LogP ≤ 59.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-5-pentoxypent-2-enoic acid
CID 173186869
2,8-dimethylhexadec-2-enoic acid
CID 90737317
5-ethyl-2-methylheptadec-2-enoic acid
CID 123385877
(Z)-2-methylnon-2-enoic acid
CID 19098031
(E)-2-methylnonacos-2-enoic acid
CID 87108662
2-methylhentriacont-2-enoic acid
CID 141160211
2-methyl-5-(2-propoxyethoxy)pent-2-enoic acid
CID 123853620
2-methylheptadec-2-enoic acid;hydrofluoride
CID 174883773
2,5-dimethylheptadec-2-enoic acid
CID 54050790
2-methyl-6-propyldec-2-enoic acid
CID 123148332
10-(butoxymethyl)henicosane
CID 87840055
6-(heptoxymethyl)tridecane
CID 87840359

Frequently Asked Questions

What is the IUPAC name of 5-(2-decyltetradecoxy)-2-methylpent-2-enoic acid?
The IUPAC name of 5-(2-decyltetradecoxy)-2-methylpent-2-enoic acid (CID 173008907) is 5-(2-decyltetradecoxy)-2-methylpent-2-enoic acid.
What is the SMILES notation for 5-(2-decyltetradecoxy)-2-methylpent-2-enoic acid?
The canonical SMILES for 5-(2-decyltetradecoxy)-2-methylpent-2-enoic acid is CCCCCCCCCCCCC(CCCCCCCCCC)COCCC=C(C)C(=O)O.
What is the InChIKey of 5-(2-decyltetradecoxy)-2-methylpent-2-enoic acid?
The InChIKey is ZBVCJLHKIVVNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58O3/c1-4-6-8-10-12-14-15-17-19-21-25-29(24-20-18-16-13-11-9-7-5-2)27-33-26-22-23-28(3)30(31)32/h23,29H,4-22,24-27H2,1-3H3,(H,31,32).
What are the key properties of 5-(2-decyltetradecoxy)-2-methylpent-2-enoic acid?
5-(2-decyltetradecoxy)-2-methylpent-2-enoic acid has a molecular weight of 466.79 g/mol, XLogP of 9.88, 26 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-decyltetradecoxy)-2-methylpent-2-enoic acid is sourced from PubChem (CID 173008907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).