(1-hydroxy-2-methylhexyl) 3-methylbut-2-enoate

C12H22O3 — CID 141323242

IUPAC(1-hydroxy-2-methylhexyl) 3-methylbut-2-enoate
SMILESCCCCC(C)C(O)OC(=O)C=C(C)C
InChIInChI=1S/C12H22O3/c1-5-6-7-10(4)12(14)15-11(13)8-9(2)3/h8,10,12,14H,5-7H2,1-4H3
InChIKeyFRUDAHYQPRFYKC-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.64
Rot. Bonds6

About (1-hydroxy-2-methylhexyl) 3-methylbut-2-enoate

(1-hydroxy-2-methylhexyl) 3-methylbut-2-enoate (PubChem CID 141323242) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is (1-hydroxy-2-methylhexyl) 3-methylbut-2-enoate.

Molecular Properties

Compound Name(1-hydroxy-2-methylhexyl) 3-methylbut-2-enoate
PubChem CID141323242
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name(1-hydroxy-2-methylhexyl) 3-methylbut-2-enoate
SMILESCCCCC(C)C(O)OC(=O)C=C(C)C
InChIInChI=1S/C12H22O3/c1-5-6-7-10(4)12(14)15-11(13)8-9(2)3/h8,10,12,14H,5-7H2,1-4H3
InChIKeyFRUDAHYQPRFYKC-UHFFFAOYSA-N
XLogP2.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-hydroxyoctadecyl 3-methylbut-2-enoate
CID 141226379
(1-hydroxy-2-methylhexyl) 2-methylprop-2-enoate
CID 23431556
1,1-dihydroxypropan-2-yl 3-methylbut-2-enoate
CID 140993804
hexadecan-4-yl 3-methylbut-2-enoate
CID 558170
3-methylheptan-2-yl acetate
CID 91461140
propan-2-yl 3-methylhept-2-enoate
CID 123660436
(E)-5-hydroxy-6-methyldec-3-en-2-one
CID 87292051
5-methoxy-6-methyldec-3-en-2-one
CID 91554031
(4-hydroxy-3-methyl-4-prop-2-enoyloxybutyl) prop-2-enoate
CID 19429006
(E)-5-methoxy-6-methyldec-3-en-2-one
CID 87291566
ethyl (2R,3S)-2,3-dimethylheptanoate
CID 12933610
hexan-2-yl acetate;methane
CID 159910641

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-2-methylhexyl) 3-methylbut-2-enoate?
The IUPAC name of (1-hydroxy-2-methylhexyl) 3-methylbut-2-enoate (CID 141323242) is (1-hydroxy-2-methylhexyl) 3-methylbut-2-enoate.
What is the SMILES notation for (1-hydroxy-2-methylhexyl) 3-methylbut-2-enoate?
The canonical SMILES for (1-hydroxy-2-methylhexyl) 3-methylbut-2-enoate is CCCCC(C)C(O)OC(=O)C=C(C)C.
What is the InChIKey of (1-hydroxy-2-methylhexyl) 3-methylbut-2-enoate?
The InChIKey is FRUDAHYQPRFYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-5-6-7-10(4)12(14)15-11(13)8-9(2)3/h8,10,12,14H,5-7H2,1-4H3.
What are the key properties of (1-hydroxy-2-methylhexyl) 3-methylbut-2-enoate?
(1-hydroxy-2-methylhexyl) 3-methylbut-2-enoate has a molecular weight of 214.30 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-2-methylhexyl) 3-methylbut-2-enoate is sourced from PubChem (CID 141323242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).