(2-hydroxy-3-methyldecan-2-yl) 2-methylprop-2-enoate

C15H28O3 — CID 87380512

IUPAC(2-hydroxy-3-methyldecan-2-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(O)C(C)CCCCCCC
InChIInChI=1S/C15H28O3/c1-6-7-8-9-10-11-13(4)15(5,17)18-14(16)12(2)3/h13,17H,2,6-11H2,1,3-5H3
InChIKeyRVVNBMVUARCMLA-UHFFFAOYSA-N
MW256.39 g/mol
LogP3.81
Rot. Bonds9

About (2-hydroxy-3-methyldecan-2-yl) 2-methylprop-2-enoate

(2-hydroxy-3-methyldecan-2-yl) 2-methylprop-2-enoate (PubChem CID 87380512) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is (2-hydroxy-3-methyldecan-2-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(2-hydroxy-3-methyldecan-2-yl) 2-methylprop-2-enoate
PubChem CID87380512
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Name(2-hydroxy-3-methyldecan-2-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(O)C(C)CCCCCCC
InChIInChI=1S/C15H28O3/c1-6-7-8-9-10-11-13(4)15(5,17)18-14(16)12(2)3/h13,17H,2,6-11H2,1,3-5H3
InChIKeyRVVNBMVUARCMLA-UHFFFAOYSA-N
XLogP3.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

(3-ethyl-4-methyldecan-3-yl) 2-methylprop-2-enoate
CID 164546755
[1,1-dihydroxy-1-(2-methylprop-2-enoyloxy)tridecan-2-yl] 2-methylprop-2-enoate
CID 140578349
1-sulfanyltetradecyl 2-methylprop-2-enoate
CID 175209122
2-methyltriacontan-2-yl 2-methylprop-2-enoate
CID 21364873
1-hydroxydocosyl 2-methylprop-2-enoate
CID 140734527
(2-hydroxy-3-oxoicosan-2-yl) 2-methylprop-2-enoate
CID 22155771
4-propylundecan-4-yl 2-methylprop-2-enoate
CID 164546631
pentacosan-13-yl 2-methylprop-2-enoate
CID 54141631
2-dodecoxypropan-2-yl 2-methylprop-2-enoate
CID 139797914
1,1-dihydroxyethyl 2-methylprop-2-enoate
CID 54314895
[1-hydroxy-2-(hydroxymethyl)-2-(2-methylprop-2-enoyloxy)nonan-3-yl] 2-methylprop-2-enoate
CID 139929012
tridecan-5-yl 2-methylprop-2-enoate
CID 164546460

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-methyldecan-2-yl) 2-methylprop-2-enoate?
The IUPAC name of (2-hydroxy-3-methyldecan-2-yl) 2-methylprop-2-enoate (CID 87380512) is (2-hydroxy-3-methyldecan-2-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (2-hydroxy-3-methyldecan-2-yl) 2-methylprop-2-enoate?
The canonical SMILES for (2-hydroxy-3-methyldecan-2-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)(O)C(C)CCCCCCC.
What is the InChIKey of (2-hydroxy-3-methyldecan-2-yl) 2-methylprop-2-enoate?
The InChIKey is RVVNBMVUARCMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O3/c1-6-7-8-9-10-11-13(4)15(5,17)18-14(16)12(2)3/h13,17H,2,6-11H2,1,3-5H3.
What are the key properties of (2-hydroxy-3-methyldecan-2-yl) 2-methylprop-2-enoate?
(2-hydroxy-3-methyldecan-2-yl) 2-methylprop-2-enoate has a molecular weight of 256.39 g/mol, XLogP of 3.81, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-methyldecan-2-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 87380512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).