(3,5-diethyl-4,4-dihydroxy-5-methylheptan-3-yl) prop-2-enoate

C15H28O4 — CID 155067802

IUPAC(3,5-diethyl-4,4-dihydroxy-5-methylheptan-3-yl) prop-2-enoate
SMILESC=CC(=O)OC(CC)(CC)C(O)(O)C(C)(CC)CC
InChIInChI=1S/C15H28O4/c1-7-12(16)19-14(10-4,11-5)15(17,18)13(6,8-2)9-3/h7,17-18H,1,8-11H2,2-6H3
InChIKeyRBRNOTXHRLDOMI-UHFFFAOYSA-N
MW272.38 g/mol
LogP2.78
Rot. Bonds8

About (3,5-diethyl-4,4-dihydroxy-5-methylheptan-3-yl) prop-2-enoate

(3,5-diethyl-4,4-dihydroxy-5-methylheptan-3-yl) prop-2-enoate (PubChem CID 155067802) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is (3,5-diethyl-4,4-dihydroxy-5-methylheptan-3-yl) prop-2-enoate.

Molecular Properties

Compound Name(3,5-diethyl-4,4-dihydroxy-5-methylheptan-3-yl) prop-2-enoate
PubChem CID155067802
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Name(3,5-diethyl-4,4-dihydroxy-5-methylheptan-3-yl) prop-2-enoate
SMILESC=CC(=O)OC(CC)(CC)C(O)(O)C(C)(CC)CC
InChIInChI=1S/C15H28O4/c1-7-12(16)19-14(10-4,11-5)15(17,18)13(6,8-2)9-3/h7,17-18H,1,8-11H2,2-6H3
InChIKeyRBRNOTXHRLDOMI-UHFFFAOYSA-N
XLogP2.78
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(3-ethyl-4,4-dimethyldecan-3-yl) prop-2-enoate
CID 164546468
2,3,3-trimethylpentan-2-yl prop-2-enoate
CID 129167601
2-hydroxypropan-2-yl prop-2-enoate
CID 22726323
(3-amino-3-hydroxy-2-methylpentan-2-yl) prop-2-enoate
CID 87534109
3-[tri(prop-2-enoyloxy)methyl]octan-3-yl prop-2-enoate
CID 141378337
(2-amino-3-hydroxypentan-3-yl) prop-2-enoate
CID 154432849
tert-butyl prop-2-enoate;2-methylpropan-2-ol
CID 157277842
3-ethylpent-1-en-3-yl prop-2-enoate
CID 135009193
tert-butyl prop-2-enoate
CID 158231977
2,3,3-tri(prop-2-enoyloxy)butan-2-yl prop-2-enoate
CID 141152964
(1-chloro-2-methylbutan-2-yl) prop-2-enoate
CID 20643700
3-methylhexan-3-yl prop-2-enoate
CID 87498844

Frequently Asked Questions

What is the IUPAC name of (3,5-diethyl-4,4-dihydroxy-5-methylheptan-3-yl) prop-2-enoate?
The IUPAC name of (3,5-diethyl-4,4-dihydroxy-5-methylheptan-3-yl) prop-2-enoate (CID 155067802) is (3,5-diethyl-4,4-dihydroxy-5-methylheptan-3-yl) prop-2-enoate.
What is the SMILES notation for (3,5-diethyl-4,4-dihydroxy-5-methylheptan-3-yl) prop-2-enoate?
The canonical SMILES for (3,5-diethyl-4,4-dihydroxy-5-methylheptan-3-yl) prop-2-enoate is C=CC(=O)OC(CC)(CC)C(O)(O)C(C)(CC)CC.
What is the InChIKey of (3,5-diethyl-4,4-dihydroxy-5-methylheptan-3-yl) prop-2-enoate?
The InChIKey is RBRNOTXHRLDOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O4/c1-7-12(16)19-14(10-4,11-5)15(17,18)13(6,8-2)9-3/h7,17-18H,1,8-11H2,2-6H3.
What are the key properties of (3,5-diethyl-4,4-dihydroxy-5-methylheptan-3-yl) prop-2-enoate?
(3,5-diethyl-4,4-dihydroxy-5-methylheptan-3-yl) prop-2-enoate has a molecular weight of 272.38 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-diethyl-4,4-dihydroxy-5-methylheptan-3-yl) prop-2-enoate is sourced from PubChem (CID 155067802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).