(3-acetyloxy-5-hydroxyheptyl) 4-(2-methylprop-2-enoyloxy)butanoate;methane

C24H56O7 — CID 161342054

IUPAC(3-acetyloxy-5-hydroxyheptyl) 4-(2-methylprop-2-enoyloxy)butanoate;methane
SMILESC.C.C.C.C.C.C.C=C(C)C(=O)OCCCC(=O)OCCC(CC(O)CC)OC(C)=O
InChIInChI=1S/C17H28O7.7CH4/c1-5-14(19)11-15(24-13(4)18)8-10-22-16(20)7-6-9-23-17(21)12(2)3;;;;;;;/h14-15,19H,2,5-11H2,1,3-4H3;7*1H4
InChIKeyVMUJTHSLPDOCLX-UHFFFAOYSA-N
MW456.71 g/mol
LogP6.36
Rot. Bonds12

About (3-acetyloxy-5-hydroxyheptyl) 4-(2-methylprop-2-enoyloxy)butanoate;methane

(3-acetyloxy-5-hydroxyheptyl) 4-(2-methylprop-2-enoyloxy)butanoate;methane (PubChem CID 161342054) has the molecular formula C24H56O7 and a molecular weight of 456.71 g/mol. Its IUPAC name is (3-acetyloxy-5-hydroxyheptyl) 4-(2-methylprop-2-enoyloxy)butanoate;methane.

Molecular Properties

Compound Name(3-acetyloxy-5-hydroxyheptyl) 4-(2-methylprop-2-enoyloxy)butanoate;methane
PubChem CID161342054
Molecular FormulaC24H56O7
Molecular Weight456.71 g/mol
Exact Mass456.40
IUPAC Name(3-acetyloxy-5-hydroxyheptyl) 4-(2-methylprop-2-enoyloxy)butanoate;methane
SMILESC.C.C.C.C.C.C.C=C(C)C(=O)OCCCC(=O)OCCC(CC(O)CC)OC(C)=O
InChIInChI=1S/C17H28O7.7CH4/c1-5-14(19)11-15(24-13(4)18)8-10-22-16(20)7-6-9-23-17(21)12(2)3;;;;;;;/h14-15,19H,2,5-11H2,1,3-4H3;7*1H4
InChIKeyVMUJTHSLPDOCLX-UHFFFAOYSA-N
XLogP6.36
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.71
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3-acetyloxy-5-hydroxyheptyl) 4-(2-methylprop-2-enoyloxy)butanoate;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-acetyloxy-5-hydroxyheptoxy)carbonylamino]ethyl 2-methylprop-2-enoate
CID 169077980
propyl 4-(2-methylprop-2-enoyloxy)butanoate
CID 157240660
3-methylbutyl 6-(2-methylprop-2-enoyloxy)hexanoate
CID 134453301
3-acetyloxypentyl butanoate
CID 57301002
1-O-[4-(2-methylprop-2-enoyloxy)butyl] 4-O-propan-2-yl butanedioate
CID 59532922
2-(2-methylprop-2-enoyloxy)ethyl docosanoate
CID 135130314
5-(4-acetyloxybutanoyloxy)-3-hydroxypentanoic acid
CID 20821770
1-O-[2-hydroxy-4-(2-methylprop-2-enoyloxy)butyl] 4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] butanedioate
CID 170691807
1,1,1,3,3-pentafluoropropan-2-yl 4-(2-methylprop-2-enoyloxy)butanoate
CID 88882229
[3-ethyl-5-(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate
CID 87650049
propan-2-yl 7-(2-methylprop-2-enoyloxy)heptanoate
CID 58298977
6-[8-(2-methylprop-2-enoyloxy)octoxy]-6-oxohexanoic acid
CID 155658741

Frequently Asked Questions

What is the IUPAC name of (3-acetyloxy-5-hydroxyheptyl) 4-(2-methylprop-2-enoyloxy)butanoate;methane?
The IUPAC name of (3-acetyloxy-5-hydroxyheptyl) 4-(2-methylprop-2-enoyloxy)butanoate;methane (CID 161342054) is (3-acetyloxy-5-hydroxyheptyl) 4-(2-methylprop-2-enoyloxy)butanoate;methane.
What is the SMILES notation for (3-acetyloxy-5-hydroxyheptyl) 4-(2-methylprop-2-enoyloxy)butanoate;methane?
The canonical SMILES for (3-acetyloxy-5-hydroxyheptyl) 4-(2-methylprop-2-enoyloxy)butanoate;methane is C.C.C.C.C.C.C.C=C(C)C(=O)OCCCC(=O)OCCC(CC(O)CC)OC(C)=O.
What is the InChIKey of (3-acetyloxy-5-hydroxyheptyl) 4-(2-methylprop-2-enoyloxy)butanoate;methane?
The InChIKey is VMUJTHSLPDOCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O7.7CH4/c1-5-14(19)11-15(24-13(4)18)8-10-22-16(20)7-6-9-23-17(21)12(2)3;;;;;;;/h14-15,19H,2,5-11H2,1,3-4H3;7*1H4.
What are the key properties of (3-acetyloxy-5-hydroxyheptyl) 4-(2-methylprop-2-enoyloxy)butanoate;methane?
(3-acetyloxy-5-hydroxyheptyl) 4-(2-methylprop-2-enoyloxy)butanoate;methane has a molecular weight of 456.71 g/mol, XLogP of 6.36, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyloxy-5-hydroxyheptyl) 4-(2-methylprop-2-enoyloxy)butanoate;methane is sourced from PubChem (CID 161342054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).