3-(2,2-dimethylhex-5-en-3-yloxy)butanoic acid

C12H22O3 — CID 560135

IUPAC3-(2,2-dimethylhex-5-en-3-yloxy)butanoic acid
SMILESC=CCC(OC(C)CC(=O)O)C(C)(C)C
InChIInChI=1S/C12H22O3/c1-6-7-10(12(3,4)5)15-9(2)8-11(13)14/h6,9-10H,1,7-8H2,2-5H3,(H,13,14)
InChIKeyLXUUTLSBFPCDMM-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.86
Rot. Bonds6

About 3-(2,2-dimethylhex-5-en-3-yloxy)butanoic acid

3-(2,2-dimethylhex-5-en-3-yloxy)butanoic acid (PubChem CID 560135) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 3-(2,2-dimethylhex-5-en-3-yloxy)butanoic acid.

Molecular Properties

Compound Name3-(2,2-dimethylhex-5-en-3-yloxy)butanoic acid
PubChem CID560135
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name3-(2,2-dimethylhex-5-en-3-yloxy)butanoic acid
SMILESC=CCC(OC(C)CC(=O)O)C(C)(C)C
InChIInChI=1S/C12H22O3/c1-6-7-10(12(3,4)5)15-9(2)8-11(13)14/h6,9-10H,1,7-8H2,2-5H3,(H,13,14)
InChIKeyLXUUTLSBFPCDMM-UHFFFAOYSA-N
XLogP2.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Pentenoic acid, 2-[(1S)-1-hydroxyethyl]-, ethyl ester, (2S)-
CID 10241258
Ethyl 2-(1-hydroxy-2,2-dimethylpropyl)-5,6,6-trimethylhepta-3,4-dienoate
CID 10989694
Ethyl 2-[1-(3-hydroxypropoxy)ethyl]-4-pentenoate
CID 14915897
t-Butyl (3r)-3-hydroxyl-5-hexenoate
CID 11171417
4-Pentenoic acid, 3-hydroxy-2,2-dimethyl-, ethyl ester
CID 11321232
2-Ethoxycarbonyl-2-ethylpent-4-enoic acid
CID 87995224
ethyl (2R)-2-[(1S)-1-hydroxyethyl]pent-4-enoate
CID 11819475
Ethyl 2-(1-hydroxyethyl)but-3-enoate
CID 10397078
Ethyl 2-(1-methoxyethenyl)-2-methylpent-4-enoate
CID 10631822
ethyl (2S)-2-[(1S)-1-hydroxy-2,2-dimethylpropyl]-5,6,6-trimethylhepta-3,4-dienoate
CID 10978925
methyl (3R,4S)-3-hydroxy-4-methylhex-5-enoate
CID 11586337
Ethyl 2-(1-hydroxy-1-methylethyl)-3-butenoate
CID 11819482

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylhex-5-en-3-yloxy)butanoic acid?
The IUPAC name of 3-(2,2-dimethylhex-5-en-3-yloxy)butanoic acid (CID 560135) is 3-(2,2-dimethylhex-5-en-3-yloxy)butanoic acid.
What is the SMILES notation for 3-(2,2-dimethylhex-5-en-3-yloxy)butanoic acid?
The canonical SMILES for 3-(2,2-dimethylhex-5-en-3-yloxy)butanoic acid is C=CCC(OC(C)CC(=O)O)C(C)(C)C.
What is the InChIKey of 3-(2,2-dimethylhex-5-en-3-yloxy)butanoic acid?
The InChIKey is LXUUTLSBFPCDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-6-7-10(12(3,4)5)15-9(2)8-11(13)14/h6,9-10H,1,7-8H2,2-5H3,(H,13,14).
What are the key properties of 3-(2,2-dimethylhex-5-en-3-yloxy)butanoic acid?
3-(2,2-dimethylhex-5-en-3-yloxy)butanoic acid has a molecular weight of 214.30 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylhex-5-en-3-yloxy)butanoic acid is sourced from PubChem (CID 560135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).