(5-ethyl-1-hydroxy-5-methylheptyl) 2-methylprop-2-enoate

C14H26O3 — CID 87399518

IUPAC(5-ethyl-1-hydroxy-5-methylheptyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(O)CCCC(C)(CC)CC
InChIInChI=1S/C14H26O3/c1-6-14(5,7-2)10-8-9-12(15)17-13(16)11(3)4/h12,15H,3,6-10H2,1-2,4-5H3
InChIKeyIVTOKVCGDYWCCS-UHFFFAOYSA-N
MW242.36 g/mol
LogP3.42
Rot. Bonds8

About (5-ethyl-1-hydroxy-5-methylheptyl) 2-methylprop-2-enoate

(5-ethyl-1-hydroxy-5-methylheptyl) 2-methylprop-2-enoate (PubChem CID 87399518) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is (5-ethyl-1-hydroxy-5-methylheptyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(5-ethyl-1-hydroxy-5-methylheptyl) 2-methylprop-2-enoate
PubChem CID87399518
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Name(5-ethyl-1-hydroxy-5-methylheptyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(O)CCCC(C)(CC)CC
InChIInChI=1S/C14H26O3/c1-6-14(5,7-2)10-8-9-12(15)17-13(16)11(3)4/h12,15H,3,6-10H2,1-2,4-5H3
InChIKeyIVTOKVCGDYWCCS-UHFFFAOYSA-N
XLogP3.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 53.42
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-hydroxydocosyl 2-methylprop-2-enoate
CID 140734527
1-hydroxypentyl 2-methylprop-2-enoate;phosphoric acid
CID 175051350
[(2S)-2-hydroxy-2-(2-methylprop-2-enoyloxy)ethyl] 2-methylprop-2-enoate
CID 88713969
11,11-dimethyldodecan-3-yl 2-methylprop-2-enoate
CID 164546841
[7-methyl-7-(2-methylprop-2-enoyloxy)octan-2-yl] 2-methylprop-2-enoate
CID 22259481
[4,8-diethyl-4,8-dimethyl-9-(3-methylbuta-1,3-dien-2-ylsulfanyl)decan-2-yl] 2-methylprop-2-enoate
CID 155301859
(1-hydroxy-2-trimethylsilylethyl) 2-methylprop-2-enoate
CID 54055275
(7,7,7-trifluoro-2,2-dimethylheptan-3-yl) 2-methylprop-2-enoate
CID 170129104
1-(tert-butylamino)propyl 2-methylprop-2-enoate
CID 18325515
5-methylnonan-5-yl 2-methylprop-2-enoate
CID 139896561
3,3-dimethylpentyl 2-methylprop-2-enoate
CID 20670454
1-sulfanyltetradecyl 2-methylprop-2-enoate
CID 175209122

Frequently Asked Questions

What is the IUPAC name of (5-ethyl-1-hydroxy-5-methylheptyl) 2-methylprop-2-enoate?
The IUPAC name of (5-ethyl-1-hydroxy-5-methylheptyl) 2-methylprop-2-enoate (CID 87399518) is (5-ethyl-1-hydroxy-5-methylheptyl) 2-methylprop-2-enoate.
What is the SMILES notation for (5-ethyl-1-hydroxy-5-methylheptyl) 2-methylprop-2-enoate?
The canonical SMILES for (5-ethyl-1-hydroxy-5-methylheptyl) 2-methylprop-2-enoate is C=C(C)C(=O)OC(O)CCCC(C)(CC)CC.
What is the InChIKey of (5-ethyl-1-hydroxy-5-methylheptyl) 2-methylprop-2-enoate?
The InChIKey is IVTOKVCGDYWCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3/c1-6-14(5,7-2)10-8-9-12(15)17-13(16)11(3)4/h12,15H,3,6-10H2,1-2,4-5H3.
What are the key properties of (5-ethyl-1-hydroxy-5-methylheptyl) 2-methylprop-2-enoate?
(5-ethyl-1-hydroxy-5-methylheptyl) 2-methylprop-2-enoate has a molecular weight of 242.36 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-1-hydroxy-5-methylheptyl) 2-methylprop-2-enoate is sourced from PubChem (CID 87399518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).