3-methylbutyl 3,4-dimethylhept-2-enoate

C14H26O2 — CID 123480664

IUPAC3-methylbutyl 3,4-dimethylhept-2-enoate
SMILESCCCC(C)C(C)=CC(=O)OCCC(C)C
InChIInChI=1S/C14H26O2/c1-6-7-12(4)13(5)10-14(15)16-9-8-11(2)3/h10-12H,6-9H2,1-5H3
InChIKeyDXWNKTCVZUZTQM-UHFFFAOYSA-N
MW226.36 g/mol
LogP3.96
Rot. Bonds7

About 3-methylbutyl 3,4-dimethylhept-2-enoate

3-methylbutyl 3,4-dimethylhept-2-enoate (PubChem CID 123480664) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is 3-methylbutyl 3,4-dimethylhept-2-enoate.

Molecular Properties

Compound Name3-methylbutyl 3,4-dimethylhept-2-enoate
PubChem CID123480664
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name3-methylbutyl 3,4-dimethylhept-2-enoate
SMILESCCCC(C)C(C)=CC(=O)OCCC(C)C
InChIInChI=1S/C14H26O2/c1-6-7-12(4)13(5)10-14(15)16-9-8-11(2)3/h10-12H,6-9H2,1-5H3
InChIKeyDXWNKTCVZUZTQM-UHFFFAOYSA-N
XLogP3.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3,4-dimethylhept-2-enoate
CID 123957528
(E)-4,5-dimethyloct-3-en-2-one
CID 87291379
3-methylbutyl (Z)-but-2-enoate
CID 93481892
heptane;3-methylbutyl acetate
CID 89407384
bis(3-hydroxyhexyl) but-2-enedioate
CID 173404928
decyl prop-2-enoate;dodecyl prop-2-enoate;3-methylbutyl prop-2-enoate;octadecyl prop-2-enoate;octyl prop-2-enoate
CID 175298158
1-but-2-en-2-yloxy-3-methylbutane
CID 123230570
2-methylpentanoyl 2,5-dimethylhexanoate
CID 174916837
ethyl (2Z)-3,4,7-trimethylocta-2,6-dienoate
CID 14526716
3-methylbutyl acetate;oxophosphanium
CID 159706016
acetaldehyde;ethyl acetate;3-methylbutyl acetate
CID 160802791
ethyl 2-hydroxypropanoate;3-methylbutyl acetate
CID 159025256

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 3,4-dimethylhept-2-enoate?
The IUPAC name of 3-methylbutyl 3,4-dimethylhept-2-enoate (CID 123480664) is 3-methylbutyl 3,4-dimethylhept-2-enoate.
What is the SMILES notation for 3-methylbutyl 3,4-dimethylhept-2-enoate?
The canonical SMILES for 3-methylbutyl 3,4-dimethylhept-2-enoate is CCCC(C)C(C)=CC(=O)OCCC(C)C.
What is the InChIKey of 3-methylbutyl 3,4-dimethylhept-2-enoate?
The InChIKey is DXWNKTCVZUZTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-6-7-12(4)13(5)10-14(15)16-9-8-11(2)3/h10-12H,6-9H2,1-5H3.
What are the key properties of 3-methylbutyl 3,4-dimethylhept-2-enoate?
3-methylbutyl 3,4-dimethylhept-2-enoate has a molecular weight of 226.36 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 3,4-dimethylhept-2-enoate is sourced from PubChem (CID 123480664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).