hex-5-en-3-yl 3,3-dimethylbutanoate

C12H22O2 — CID 13429789

IUPAChex-5-en-3-yl 3,3-dimethylbutanoate
SMILESC=CCC(CC)OC(=O)CC(C)(C)C
InChIInChI=1S/C12H22O2/c1-6-8-10(7-2)14-11(13)9-12(3,4)5/h6,10H,1,7-9H2,2-5H3
InChIKeyPHCZHXCZSQRERQ-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.32
Rot. Bonds5

About hex-5-en-3-yl 3,3-dimethylbutanoate

hex-5-en-3-yl 3,3-dimethylbutanoate (PubChem CID 13429789) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is hex-5-en-3-yl 3,3-dimethylbutanoate.

Molecular Properties

Compound Namehex-5-en-3-yl 3,3-dimethylbutanoate
PubChem CID13429789
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Namehex-5-en-3-yl 3,3-dimethylbutanoate
SMILESC=CCC(CC)OC(=O)CC(C)(C)C
InChIInChI=1S/C12H22O2/c1-6-8-10(7-2)14-11(13)9-12(3,4)5/h6,10H,1,7-9H2,2-5H3
InChIKeyPHCZHXCZSQRERQ-UHFFFAOYSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-acetyl-2-allylpent-4-ene-1-oate
CID 77045
Ethyl 3,3-dimethylpent-4-enoate
CID 82262
Ethyl 1-allylcyclopropanecarboxylate
CID 12619317
4-Pentenoic acid, 2-acetyl-2-methyl-, ethyl ester
CID 10910217
Ethyl 2,2-dimethylhex-5-enoate
CID 14906730
Ethyl 2-tert-butyl-2-fluorobut-3-enoate
CID 135080501
Ethyl 2-prop-2-enyl-2-prop-1-ynylpent-4-enoate
CID 13426812
[(2S)-hex-5-en-2-yl] (4S)-4-methylhex-5-enoate
CID 162414519
[(3S)-3-methylhex-5-en-2-yl] hex-5-enoate
CID 162414695
Ethyl 2,2-bis(prop-2-enyl)pent-4-enoate
CID 12624745
Ethyl 2,2-diethylpent-4-enoate
CID 12728705
ethyl (E)-3,3-dimethylhex-4-enoate
CID 12835100

Frequently Asked Questions

What is the IUPAC name of hex-5-en-3-yl 3,3-dimethylbutanoate?
The IUPAC name of hex-5-en-3-yl 3,3-dimethylbutanoate (CID 13429789) is hex-5-en-3-yl 3,3-dimethylbutanoate.
What is the SMILES notation for hex-5-en-3-yl 3,3-dimethylbutanoate?
The canonical SMILES for hex-5-en-3-yl 3,3-dimethylbutanoate is C=CCC(CC)OC(=O)CC(C)(C)C.
What is the InChIKey of hex-5-en-3-yl 3,3-dimethylbutanoate?
The InChIKey is PHCZHXCZSQRERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-6-8-10(7-2)14-11(13)9-12(3,4)5/h6,10H,1,7-9H2,2-5H3.
What are the key properties of hex-5-en-3-yl 3,3-dimethylbutanoate?
hex-5-en-3-yl 3,3-dimethylbutanoate has a molecular weight of 198.31 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hex-5-en-3-yl 3,3-dimethylbutanoate is sourced from PubChem (CID 13429789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).