hexanedioic acid;3-prop-2-enoyloxybutyl prop-2-enoate

C16H24O8 — CID 157302822

IUPAChexanedioic acid;3-prop-2-enoyloxybutyl prop-2-enoate
SMILESC=CC(=O)OCCC(C)OC(=O)C=C.O=C(O)CCCCC(=O)O
InChIInChI=1S/C10H14O4.C6H10O4/c1-4-9(11)13-7-6-8(3)14-10(12)5-2;7-5(8)3-1-2-4-6(9)10/h4-5,8H,1-2,6-7H2,3H3;1-4H2,(H,7,8)(H,9,10)
InChIKeyBCCHMGHOCTZINA-UHFFFAOYSA-N
MW344.36 g/mol
LogP1.94
Rot. Bonds11

About hexanedioic acid;3-prop-2-enoyloxybutyl prop-2-enoate

hexanedioic acid;3-prop-2-enoyloxybutyl prop-2-enoate (PubChem CID 157302822) has the molecular formula C16H24O8 and a molecular weight of 344.36 g/mol. Its IUPAC name is hexanedioic acid;3-prop-2-enoyloxybutyl prop-2-enoate.

Molecular Properties

Compound Namehexanedioic acid;3-prop-2-enoyloxybutyl prop-2-enoate
PubChem CID157302822
Molecular FormulaC16H24O8
Molecular Weight344.36 g/mol
Exact Mass344.15
IUPAC Namehexanedioic acid;3-prop-2-enoyloxybutyl prop-2-enoate
SMILESC=CC(=O)OCCC(C)OC(=O)C=C.O=C(O)CCCCC(=O)O
InChIInChI=1S/C10H14O4.C6H10O4/c1-4-9(11)13-7-6-8(3)14-10(12)5-2;7-5(8)3-1-2-4-6(9)10/h4-5,8H,1-2,6-7H2,3H3;1-4H2,(H,7,8)(H,9,10)
InChIKeyBCCHMGHOCTZINA-UHFFFAOYSA-N
XLogP1.94
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-prop-2-enoyloxybutyl prop-2-enoate;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162118365
3-prop-2-enoyloxybutyl prop-2-enoate;5-prop-2-enoyloxypentyl prop-2-enoate
CID 162239045
12-oxo-12-(4-prop-2-enoyloxypentoxy)dodecanoic acid
CID 141499372
3-[3-[3-[3-[3-[3-[3-[3-[3-[3-(3-prop-2-enoyloxybutoxy)butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butyl prop-2-enoate
CID 102116747
4-prop-2-enoyloxypentanoic acid
CID 87568780
6-prop-2-enoyloxyheptan-2-yl prop-2-enoate
CID 58537732
dodecanoic acid;6-methylheptyl prop-2-enoate
CID 174662235
6-methylheptyl prop-2-enoate;tetradecanoic acid
CID 174386474
18-amino-18-oxo-12-prop-2-enoyloxyoctadecanoic acid
CID 87246163
9-carboxynonyl-dimethyl-(3-prop-2-enoyloxypropyl)azanium
CID 118143748
(7-chloro-7-oxoheptan-2-yl) prop-2-enoate
CID 164897717
4-oxo-4-[(2R)-2-prop-2-enoyloxypropoxy]butanoic acid
CID 134236430

Frequently Asked Questions

What is the IUPAC name of hexanedioic acid;3-prop-2-enoyloxybutyl prop-2-enoate?
The IUPAC name of hexanedioic acid;3-prop-2-enoyloxybutyl prop-2-enoate (CID 157302822) is hexanedioic acid;3-prop-2-enoyloxybutyl prop-2-enoate.
What is the SMILES notation for hexanedioic acid;3-prop-2-enoyloxybutyl prop-2-enoate?
The canonical SMILES for hexanedioic acid;3-prop-2-enoyloxybutyl prop-2-enoate is C=CC(=O)OCCC(C)OC(=O)C=C.O=C(O)CCCCC(=O)O.
What is the InChIKey of hexanedioic acid;3-prop-2-enoyloxybutyl prop-2-enoate?
The InChIKey is BCCHMGHOCTZINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4.C6H10O4/c1-4-9(11)13-7-6-8(3)14-10(12)5-2;7-5(8)3-1-2-4-6(9)10/h4-5,8H,1-2,6-7H2,3H3;1-4H2,(H,7,8)(H,9,10).
What are the key properties of hexanedioic acid;3-prop-2-enoyloxybutyl prop-2-enoate?
hexanedioic acid;3-prop-2-enoyloxybutyl prop-2-enoate has a molecular weight of 344.36 g/mol, XLogP of 1.94, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexanedioic acid;3-prop-2-enoyloxybutyl prop-2-enoate is sourced from PubChem (CID 157302822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).