11,11-dibutyl-2-prop-2-enylpentadec-2-enoic acid

C26H48O2 — CID 141205962

IUPAC11,11-dibutyl-2-prop-2-enylpentadec-2-enoic acid
SMILESC=CCC(=CCCCCCCCC(CCCC)(CCCC)CCCC)C(=O)O
InChIInChI=1S/C26H48O2/c1-5-9-20-26(21-10-6-2,22-11-7-3)23-17-15-13-12-14-16-19-24(18-8-4)25(27)28/h8,19H,4-7,9-18,20-23H2,1-3H3,(H,27,28)
InChIKeyNDZNPDZCJXWWDJ-UHFFFAOYSA-N
MW392.67 g/mol
LogP8.86
Rot. Bonds20

About 11,11-dibutyl-2-prop-2-enylpentadec-2-enoic acid

11,11-dibutyl-2-prop-2-enylpentadec-2-enoic acid (PubChem CID 141205962) has the molecular formula C26H48O2 and a molecular weight of 392.67 g/mol. Its IUPAC name is 11,11-dibutyl-2-prop-2-enylpentadec-2-enoic acid.

Molecular Properties

Compound Name11,11-dibutyl-2-prop-2-enylpentadec-2-enoic acid
PubChem CID141205962
Molecular FormulaC26H48O2
Molecular Weight392.67 g/mol
Exact Mass392.37
IUPAC Name11,11-dibutyl-2-prop-2-enylpentadec-2-enoic acid
SMILESC=CCC(=CCCCCCCCC(CCCC)(CCCC)CCCC)C(=O)O
InChIInChI=1S/C26H48O2/c1-5-9-20-26(21-10-6-2,22-11-7-3)23-17-15-13-12-14-16-19-24(18-8-4)25(27)28/h8,19H,4-7,9-18,20-23H2,1-3H3,(H,27,28)
InChIKeyNDZNPDZCJXWWDJ-UHFFFAOYSA-N
XLogP8.86
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.67
LogP ≤ 58.86
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

11,11-diethyl-2-octyltridec-2-enoic acid
CID 141205952
2-octadecylidenebutanedioic acid
CID 141239026
2-octylundec-2-enoic acid
CID 87266721
(E)-2-octyldec-2-enoic acid
CID 87824483
methyl 2-prop-2-enylhex-2-enoate
CID 174771854
2-nonadecylidenepropanedioic acid
CID 19832661
acetic acid;oct-1-ene
CID 159976970
10,10-dibutylicosane
CID 151498539
azanium 11,11-diethyl-2-octyltridec-2-enoate
CID 141205951
2-formyldec-2-enoic acid
CID 175590598
4,4-dibutyldecanedioic acid
CID 57224939
2-methylpentacos-2-enoic acid;prop-2-enoic acid
CID 158192542

Frequently Asked Questions

What is the IUPAC name of 11,11-dibutyl-2-prop-2-enylpentadec-2-enoic acid?
The IUPAC name of 11,11-dibutyl-2-prop-2-enylpentadec-2-enoic acid (CID 141205962) is 11,11-dibutyl-2-prop-2-enylpentadec-2-enoic acid.
What is the SMILES notation for 11,11-dibutyl-2-prop-2-enylpentadec-2-enoic acid?
The canonical SMILES for 11,11-dibutyl-2-prop-2-enylpentadec-2-enoic acid is C=CCC(=CCCCCCCCC(CCCC)(CCCC)CCCC)C(=O)O.
What is the InChIKey of 11,11-dibutyl-2-prop-2-enylpentadec-2-enoic acid?
The InChIKey is NDZNPDZCJXWWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48O2/c1-5-9-20-26(21-10-6-2,22-11-7-3)23-17-15-13-12-14-16-19-24(18-8-4)25(27)28/h8,19H,4-7,9-18,20-23H2,1-3H3,(H,27,28).
What are the key properties of 11,11-dibutyl-2-prop-2-enylpentadec-2-enoic acid?
11,11-dibutyl-2-prop-2-enylpentadec-2-enoic acid has a molecular weight of 392.67 g/mol, XLogP of 8.86, 20 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 11,11-dibutyl-2-prop-2-enylpentadec-2-enoic acid is sourced from PubChem (CID 141205962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).