(2-methyl-4-methylidenehexan-3-yl) but-3-enoate

C12H20O2 — CID 123375586

IUPAC(2-methyl-4-methylidenehexan-3-yl) but-3-enoate
SMILESC=CCC(=O)OC(C(=C)CC)C(C)C
InChIInChI=1S/C12H20O2/c1-6-8-11(13)14-12(9(3)4)10(5)7-2/h6,9,12H,1,5,7-8H2,2-4H3
InChIKeyKPXAOHHGKXOPEV-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.10
Rot. Bonds6

About (2-methyl-4-methylidenehexan-3-yl) but-3-enoate

(2-methyl-4-methylidenehexan-3-yl) but-3-enoate (PubChem CID 123375586) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (2-methyl-4-methylidenehexan-3-yl) but-3-enoate.

Molecular Properties

Compound Name(2-methyl-4-methylidenehexan-3-yl) but-3-enoate
PubChem CID123375586
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(2-methyl-4-methylidenehexan-3-yl) but-3-enoate
SMILESC=CCC(=O)OC(C(=C)CC)C(C)C
InChIInChI=1S/C12H20O2/c1-6-8-11(13)14-12(9(3)4)10(5)7-2/h6,9,12H,1,5,7-8H2,2-4H3
InChIKeyKPXAOHHGKXOPEV-UHFFFAOYSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.10
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

[(2S,4S)-4-hydroxy-3-methylidenepentan-2-yl] but-3-enoate
CID 23726587
5-ethoxy-6-methylhept-1-en-4-one
CID 116708606
1-[3,5-bis(1-but-3-enoyloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl but-3-enoate
CID 140568539
(1-ethoxy-3-methyl-1-oxobutan-2-yl) (Z)-hept-3-enoate
CID 58337417
[(3S)-2-methyl-4-methylideneoctan-3-yl] acetate
CID 135054062
[2-methyl-6,6-bis(trifluoromethylsulfonyl)hexan-3-yl] but-3-enoate
CID 58193508
1-(4-hydroxyphenyl)propan-2-yl but-3-enoate
CID 67841944
(4R)-5-methylidenehept-1-en-4-ol
CID 130622308
3-methyl-2-prop-2-enoxybutanoic acid
CID 43128752
triethylsilyl but-3-enoate
CID 158687975
penta-1,4-dien-2-yl acetate
CID 87522021
[(2S)-3-methyl-1-[[(2S)-1-[(3S)-3-(methylcarbamoyl)diazinan-1-yl]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl] but-3-enoate
CID 134235219

Frequently Asked Questions

What is the IUPAC name of (2-methyl-4-methylidenehexan-3-yl) but-3-enoate?
The IUPAC name of (2-methyl-4-methylidenehexan-3-yl) but-3-enoate (CID 123375586) is (2-methyl-4-methylidenehexan-3-yl) but-3-enoate.
What is the SMILES notation for (2-methyl-4-methylidenehexan-3-yl) but-3-enoate?
The canonical SMILES for (2-methyl-4-methylidenehexan-3-yl) but-3-enoate is C=CCC(=O)OC(C(=C)CC)C(C)C.
What is the InChIKey of (2-methyl-4-methylidenehexan-3-yl) but-3-enoate?
The InChIKey is KPXAOHHGKXOPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-6-8-11(13)14-12(9(3)4)10(5)7-2/h6,9,12H,1,5,7-8H2,2-4H3.
What are the key properties of (2-methyl-4-methylidenehexan-3-yl) but-3-enoate?
(2-methyl-4-methylidenehexan-3-yl) but-3-enoate has a molecular weight of 196.29 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4-methylidenehexan-3-yl) but-3-enoate is sourced from PubChem (CID 123375586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).