butan-2-yl 2,6-dimethylhept-6-enoate

C13H24O2 — CID 144977625

IUPACbutan-2-yl 2,6-dimethylhept-6-enoate
SMILESC=C(C)CCCC(C)C(=O)OC(C)CC
InChIInChI=1S/C13H24O2/c1-6-12(5)15-13(14)11(4)9-7-8-10(2)3/h11-12H,2,6-9H2,1,3-5H3
InChIKeyIGBNNTARVYWPFW-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.71
Rot. Bonds7

About butan-2-yl 2,6-dimethylhept-6-enoate

butan-2-yl 2,6-dimethylhept-6-enoate (PubChem CID 144977625) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is butan-2-yl 2,6-dimethylhept-6-enoate.

Molecular Properties

Compound Namebutan-2-yl 2,6-dimethylhept-6-enoate
PubChem CID144977625
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Namebutan-2-yl 2,6-dimethylhept-6-enoate
SMILESC=C(C)CCCC(C)C(=O)OC(C)CC
InChIInChI=1S/C13H24O2/c1-6-12(5)15-13(14)11(4)9-7-8-10(2)3/h11-12H,2,6-9H2,1,3-5H3
InChIKeyIGBNNTARVYWPFW-UHFFFAOYSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.71
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

Rhodinyl butyrate, (+-)-
CID 61093
Rhodinyl isovalerate
CID 25113547
Rhodinyl butyrate
CID 71587790
(4R,7R)-4-isopropenyl-7-methyloxepan-2-one
CID 443168
(4S,7R)-4-isopropenyl-7-methyloxepan-2-one
CID 443182
Ethyl 4-methylidenecyclohexane-1-carboxylate
CID 15151435
3,7-Dimethyloct-7-EN-1-YL 3-methylbutanoate
CID 16204529
(3S,6S)-6-isopropenyl-3-methyloxepan-2-one
CID 443169
(3S,6R)-6-isopropenyl-3-methyloxepan-2-one
CID 443187
(3R,6R)-6-hydroxy-3-isopropenylheptanoate
CID 25201562
(3S,6R)-6-hydroxy-3-isopropenylheptanoate
CID 25245389
(3R,6S)-6-isopropenyl-3-methyloxepan-2-one
CID 25201860

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2,6-dimethylhept-6-enoate?
The IUPAC name of butan-2-yl 2,6-dimethylhept-6-enoate (CID 144977625) is butan-2-yl 2,6-dimethylhept-6-enoate.
What is the SMILES notation for butan-2-yl 2,6-dimethylhept-6-enoate?
The canonical SMILES for butan-2-yl 2,6-dimethylhept-6-enoate is C=C(C)CCCC(C)C(=O)OC(C)CC.
What is the InChIKey of butan-2-yl 2,6-dimethylhept-6-enoate?
The InChIKey is IGBNNTARVYWPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-6-12(5)15-13(14)11(4)9-7-8-10(2)3/h11-12H,2,6-9H2,1,3-5H3.
What are the key properties of butan-2-yl 2,6-dimethylhept-6-enoate?
butan-2-yl 2,6-dimethylhept-6-enoate has a molecular weight of 212.33 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2,6-dimethylhept-6-enoate is sourced from PubChem (CID 144977625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).