3-(hydroxymethyl)heptan-2-yl 2-methylprop-2-enoate

C12H22O3 — CID 54259962

IUPAC3-(hydroxymethyl)heptan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)C(CO)CCCC
InChIInChI=1S/C12H22O3/c1-5-6-7-11(8-13)10(4)15-12(14)9(2)3/h10-11,13H,2,5-8H2,1,3-4H3
InChIKeyRCUMRFMGHPNTJA-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.29
Rot. Bonds7

About 3-(hydroxymethyl)heptan-2-yl 2-methylprop-2-enoate

3-(hydroxymethyl)heptan-2-yl 2-methylprop-2-enoate (PubChem CID 54259962) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 3-(hydroxymethyl)heptan-2-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-(hydroxymethyl)heptan-2-yl 2-methylprop-2-enoate
PubChem CID54259962
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name3-(hydroxymethyl)heptan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)C(CO)CCCC
InChIInChI=1S/C12H22O3/c1-5-6-7-11(8-13)10(4)15-12(14)9(2)3/h10-11,13H,2,5-8H2,1,3-4H3
InChIKeyRCUMRFMGHPNTJA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[1-(2-methylprop-2-enoyloxy)ethyl]hexyl 2-methylprop-2-enoate
CID 19391086
butyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]phosphanium
CID 175290626
2-[1-(2-methylprop-2-enoyloxy)ethyl]pentyl 2-methylprop-2-enoate
CID 154099219
(1-hydroxy-2-methylhexyl) 2-methylprop-2-enoate
CID 23431556
1-chloropentyl 2-methylprop-2-enoate
CID 174740582
[(2R,3R)-3-(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate
CID 91001649
undecan-5-yl 2-methylprop-2-enoate
CID 87158130
1-methoxypentyl 2-methylprop-2-enoate
CID 140764289
tridecan-5-yl 2-methylprop-2-enoate
CID 164546460
1-ethoxypentyl 2-methylprop-2-enoate
CID 118268254
2-(2-methylprop-2-enoyloxy)octan-3-ylcarbamic acid
CID 87228615
pentacosan-13-yl 2-methylprop-2-enoate
CID 54141631

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)heptan-2-yl 2-methylprop-2-enoate?
The IUPAC name of 3-(hydroxymethyl)heptan-2-yl 2-methylprop-2-enoate (CID 54259962) is 3-(hydroxymethyl)heptan-2-yl 2-methylprop-2-enoate.
What is the SMILES notation for 3-(hydroxymethyl)heptan-2-yl 2-methylprop-2-enoate?
The canonical SMILES for 3-(hydroxymethyl)heptan-2-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)C(CO)CCCC.
What is the InChIKey of 3-(hydroxymethyl)heptan-2-yl 2-methylprop-2-enoate?
The InChIKey is RCUMRFMGHPNTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-5-6-7-11(8-13)10(4)15-12(14)9(2)3/h10-11,13H,2,5-8H2,1,3-4H3.
What are the key properties of 3-(hydroxymethyl)heptan-2-yl 2-methylprop-2-enoate?
3-(hydroxymethyl)heptan-2-yl 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 3-(hydroxymethyl)heptan-2-yl 2-methylprop-2-enoate is sourced from PubChem (CID 54259962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).