(1,12-dihydroxy-1-prop-2-enoyloxytetradecyl) prop-2-enoate

C20H34O6 — CID 154691680

IUPAC(1,12-dihydroxy-1-prop-2-enoyloxytetradecyl) prop-2-enoate
SMILESC=CC(=O)OC(O)(CCCCCCCCCCC(O)CC)OC(=O)C=C
InChIInChI=1S/C20H34O6/c1-4-17(21)15-13-11-9-7-8-10-12-14-16-20(24,25-18(22)5-2)26-19(23)6-3/h5-6,17,21,24H,2-4,7-16H2,1H3
InChIKeyLPSZHBQDLAYVLL-UHFFFAOYSA-N
MW370.49 g/mol
LogP3.76
Rot. Bonds16

About (1,12-dihydroxy-1-prop-2-enoyloxytetradecyl) prop-2-enoate

(1,12-dihydroxy-1-prop-2-enoyloxytetradecyl) prop-2-enoate (PubChem CID 154691680) has the molecular formula C20H34O6 and a molecular weight of 370.49 g/mol. Its IUPAC name is (1,12-dihydroxy-1-prop-2-enoyloxytetradecyl) prop-2-enoate.

Molecular Properties

Compound Name(1,12-dihydroxy-1-prop-2-enoyloxytetradecyl) prop-2-enoate
PubChem CID154691680
Molecular FormulaC20H34O6
Molecular Weight370.49 g/mol
Exact Mass370.24
IUPAC Name(1,12-dihydroxy-1-prop-2-enoyloxytetradecyl) prop-2-enoate
SMILESC=CC(=O)OC(O)(CCCCCCCCCCC(O)CC)OC(=O)C=C
InChIInChI=1S/C20H34O6/c1-4-17(21)15-13-11-9-7-8-10-12-14-16-20(24,25-18(22)5-2)26-19(23)6-3/h5-6,17,21,24H,2-4,7-16H2,1H3
InChIKeyLPSZHBQDLAYVLL-UHFFFAOYSA-N
XLogP3.76
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(1,22-dihydroxy-1-prop-2-enoyloxydocosyl) prop-2-enoate
CID 142608065
(8-methyl-3-prop-2-enoyloxynonan-3-yl) prop-2-enoate
CID 167442239
7-pentyltridecan-7-yl prop-2-enoate
CID 166072578
9,9-dimethyldecan-3-ol
CID 156689502
(1,6-dihydroxy-1-prop-2-enoyloxyhexyl) 2-(trichloromethyl)prop-2-enoate
CID 139788317
(2-hydroxy-3-prop-2-enoyloxyhexan-3-yl) prop-2-enoate
CID 141398047
1-hydroxyoctyl prop-2-enoate
CID 22340227
3-hydroxyheptadecyl prop-2-enoate
CID 89438234
(2,7-dimethyl-7-prop-2-enoyloxyoctan-2-yl) prop-2-enoate
CID 131723132
tert-butyl prop-2-enoate;2-ethyloctanoic acid
CID 174940595
(6,6-dimethyl-1-prop-2-enoyloxyheptyl) prop-2-enoate
CID 154418165
dodecan-3-yl prop-2-enoate
CID 543279

Frequently Asked Questions

What is the IUPAC name of (1,12-dihydroxy-1-prop-2-enoyloxytetradecyl) prop-2-enoate?
The IUPAC name of (1,12-dihydroxy-1-prop-2-enoyloxytetradecyl) prop-2-enoate (CID 154691680) is (1,12-dihydroxy-1-prop-2-enoyloxytetradecyl) prop-2-enoate.
What is the SMILES notation for (1,12-dihydroxy-1-prop-2-enoyloxytetradecyl) prop-2-enoate?
The canonical SMILES for (1,12-dihydroxy-1-prop-2-enoyloxytetradecyl) prop-2-enoate is C=CC(=O)OC(O)(CCCCCCCCCCC(O)CC)OC(=O)C=C.
What is the InChIKey of (1,12-dihydroxy-1-prop-2-enoyloxytetradecyl) prop-2-enoate?
The InChIKey is LPSZHBQDLAYVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O6/c1-4-17(21)15-13-11-9-7-8-10-12-14-16-20(24,25-18(22)5-2)26-19(23)6-3/h5-6,17,21,24H,2-4,7-16H2,1H3.
What are the key properties of (1,12-dihydroxy-1-prop-2-enoyloxytetradecyl) prop-2-enoate?
(1,12-dihydroxy-1-prop-2-enoyloxytetradecyl) prop-2-enoate has a molecular weight of 370.49 g/mol, XLogP of 3.76, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,12-dihydroxy-1-prop-2-enoyloxytetradecyl) prop-2-enoate is sourced from PubChem (CID 154691680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).