(6-hydroxy-4-methylheptyl) 2-methylprop-2-enoate

C12H22O3 — CID 175163643

IUPAC(6-hydroxy-4-methylheptyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCC(C)CC(C)O
InChIInChI=1S/C12H22O3/c1-9(2)12(14)15-7-5-6-10(3)8-11(4)13/h10-11,13H,1,5-8H2,2-4H3
InChIKeyGRTWSEMIUOEYLM-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.29
Rot. Bonds7

About (6-hydroxy-4-methylheptyl) 2-methylprop-2-enoate

(6-hydroxy-4-methylheptyl) 2-methylprop-2-enoate (PubChem CID 175163643) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is (6-hydroxy-4-methylheptyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(6-hydroxy-4-methylheptyl) 2-methylprop-2-enoate
PubChem CID175163643
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name(6-hydroxy-4-methylheptyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCC(C)CC(C)O
InChIInChI=1S/C12H22O3/c1-9(2)12(14)15-7-5-6-10(3)8-11(4)13/h10-11,13H,1,5-8H2,2-4H3
InChIKeyGRTWSEMIUOEYLM-UHFFFAOYSA-N
XLogP2.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5-hydroxy-4-methylhexyl) 2-methylprop-2-enoate
CID 173435405
[2,7,9-trimethyl-10-(2-methylprop-2-enoyloxy)decyl] 2-methylprop-2-enoate
CID 175542458
azane;trimethyl-[5-(2-methylprop-2-enoyloxy)pentan-2-yl]azanium;chloride;hydrochloride
CID 174806210
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
2-hydroxy-6-(2-methylprop-2-enoyloxy)hexane-3-sulfonic acid
CID 174585687
2-acetyl-5-(2-methylprop-2-enoyloxy)pentanoic acid
CID 174833917
3-methylhexadecyl 2-methylprop-2-enoate
CID 140601644
triethyl-[2-hydroxy-6-(2-methylprop-2-enoyloxy)hexan-3-yl]azanium
CID 174741462
triethyl-[2-hydroxy-6-(2-methylprop-2-enoyloxy)hexan-3-yl]azanium chloride
CID 174741461
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
[3-hydroxy-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 19428981
3-propan-2-yloxypropyl 2-methylprop-2-enoate
CID 23399612

Frequently Asked Questions

What is the IUPAC name of (6-hydroxy-4-methylheptyl) 2-methylprop-2-enoate?
The IUPAC name of (6-hydroxy-4-methylheptyl) 2-methylprop-2-enoate (CID 175163643) is (6-hydroxy-4-methylheptyl) 2-methylprop-2-enoate.
What is the SMILES notation for (6-hydroxy-4-methylheptyl) 2-methylprop-2-enoate?
The canonical SMILES for (6-hydroxy-4-methylheptyl) 2-methylprop-2-enoate is C=C(C)C(=O)OCCCC(C)CC(C)O.
What is the InChIKey of (6-hydroxy-4-methylheptyl) 2-methylprop-2-enoate?
The InChIKey is GRTWSEMIUOEYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-9(2)12(14)15-7-5-6-10(3)8-11(4)13/h10-11,13H,1,5-8H2,2-4H3.
What are the key properties of (6-hydroxy-4-methylheptyl) 2-methylprop-2-enoate?
(6-hydroxy-4-methylheptyl) 2-methylprop-2-enoate has a molecular weight of 214.30 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-hydroxy-4-methylheptyl) 2-methylprop-2-enoate is sourced from PubChem (CID 175163643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).