3,4-dimethyltetradec-3-enoic acid

C16H30O2 — CID 141356263

IUPAC3,4-dimethyltetradec-3-enoic acid
SMILESCCCCCCCCCCC(C)=C(C)CC(=O)O
InChIInChI=1S/C16H30O2/c1-4-5-6-7-8-9-10-11-12-14(2)15(3)13-16(17)18/h4-13H2,1-3H3,(H,17,18)
InChIKeyBXWRYDLRTYMFTL-UHFFFAOYSA-N
MW254.41 g/mol
LogP5.33
Rot. Bonds11

About 3,4-dimethyltetradec-3-enoic acid

3,4-dimethyltetradec-3-enoic acid (PubChem CID 141356263) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is 3,4-dimethyltetradec-3-enoic acid.

Molecular Properties

Compound Name3,4-dimethyltetradec-3-enoic acid
PubChem CID141356263
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Name3,4-dimethyltetradec-3-enoic acid
SMILESCCCCCCCCCCC(C)=C(C)CC(=O)O
InChIInChI=1S/C16H30O2/c1-4-5-6-7-8-9-10-11-12-14(2)15(3)13-16(17)18/h4-13H2,1-3H3,(H,17,18)
InChIKeyBXWRYDLRTYMFTL-UHFFFAOYSA-N
XLogP5.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.41
LogP ≤ 55.33
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

8,9-dimethylhexadec-8-ene
CID 140717938
octadecanoic acid;propanedioic acid
CID 159340862
CID 57488644
CID 57488644
9,10,11,12-tetramethyloctadeca-9,11-dienoic acid
CID 76806265
(Z)-2,3-dimethyltetradec-2-enoic acid
CID 87282593
2,3-dimethyldec-2-enoic acid
CID 79729162
8,9,10,11,12,13-hexamethyloctadeca-8,10,12-trienoic acid
CID 76806274
decanoic acid;propan-2-one
CID 158596023
hexadecanoic acid;propan-2-one
CID 87722461
acetic acid;decanoic acid
CID 159015360
CID 131882435
CID 131882435
pentacosanoic acid
CID 10468

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyltetradec-3-enoic acid?
The IUPAC name of 3,4-dimethyltetradec-3-enoic acid (CID 141356263) is 3,4-dimethyltetradec-3-enoic acid.
What is the SMILES notation for 3,4-dimethyltetradec-3-enoic acid?
The canonical SMILES for 3,4-dimethyltetradec-3-enoic acid is CCCCCCCCCCC(C)=C(C)CC(=O)O.
What is the InChIKey of 3,4-dimethyltetradec-3-enoic acid?
The InChIKey is BXWRYDLRTYMFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2/c1-4-5-6-7-8-9-10-11-12-14(2)15(3)13-16(17)18/h4-13H2,1-3H3,(H,17,18).
What are the key properties of 3,4-dimethyltetradec-3-enoic acid?
3,4-dimethyltetradec-3-enoic acid has a molecular weight of 254.41 g/mol, XLogP of 5.33, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyltetradec-3-enoic acid is sourced from PubChem (CID 141356263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).