butyl prop-2-enoate;hex-2-enedioic acid;styrene

C21H28O6 — CID 159185710

IUPACbutyl prop-2-enoate;hex-2-enedioic acid;styrene
SMILESC=CC(=O)OCCCC.C=Cc1ccccc1.O=C(O)C=CCCC(=O)O
InChIInChI=1S/C8H8.C7H12O2.C6H8O4/c1-2-8-6-4-3-5-7-8;1-3-5-6-9-7(8)4-2;7-5(8)3-1-2-4-6(9)10/h2-7H,1H2;4H,2-3,5-6H2,1H3;1,3H,2,4H2,(H,7,8)(H,9,10)
InChIKeyKNLQZGNUYSXQMA-UHFFFAOYSA-N
MW376.45 g/mol
LogP4.34
Rot. Bonds9

About butyl prop-2-enoate;hex-2-enedioic acid;styrene

butyl prop-2-enoate;hex-2-enedioic acid;styrene (PubChem CID 159185710) has the molecular formula C21H28O6 and a molecular weight of 376.45 g/mol. Its IUPAC name is butyl prop-2-enoate;hex-2-enedioic acid;styrene.

Molecular Properties

Compound Namebutyl prop-2-enoate;hex-2-enedioic acid;styrene
PubChem CID159185710
Molecular FormulaC21H28O6
Molecular Weight376.45 g/mol
Exact Mass376.19
IUPAC Namebutyl prop-2-enoate;hex-2-enedioic acid;styrene
SMILESC=CC(=O)OCCCC.C=Cc1ccccc1.O=C(O)C=CCCC(=O)O
InChIInChI=1S/C8H8.C7H12O2.C6H8O4/c1-2-8-6-4-3-5-7-8;1-3-5-6-9-7(8)4-2;7-5(8)3-1-2-4-6(9)10/h2-7H,1H2;4H,2-3,5-6H2,1H3;1,3H,2,4H2,(H,7,8)(H,9,10)
InChIKeyKNLQZGNUYSXQMA-UHFFFAOYSA-N
XLogP4.34
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

butyl prop-2-enoate;styrene
CID 68545727
bis(butyl prop-2-enoate);styrene
CID 175337841
1,2-bis(ethenyl)benzene;butyl prop-2-enoate;styrene
CID 6454035
styrene;tridecyl prop-2-enoate
CID 70120047
dibutyl but-2-enedioate;styrene
CID 70528436
butyl prop-2-enoate;styrene;2,2,2-trifluoroethyl prop-2-enoate
CID 67725211
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;styrene
CID 70469548
butyl prop-2-enoate;2-ethenyl-1,4-difluorobenzene;styrene
CID 122130554
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;3-hydroxypropyl prop-2-enoate;prop-2-enoic acid;styrene
CID 158235097
butyl prop-2-enoate;3-prop-2-enoyloxypropanoic acid
CID 159949412
butyl prop-2-enoate;ethenyl(trimethyl)silane;methyl 2-methylprop-2-enoate;styrene
CID 174489864
butyl prop-2-enoate;1,2-xylene
CID 70409011

Frequently Asked Questions

What is the IUPAC name of butyl prop-2-enoate;hex-2-enedioic acid;styrene?
The IUPAC name of butyl prop-2-enoate;hex-2-enedioic acid;styrene (CID 159185710) is butyl prop-2-enoate;hex-2-enedioic acid;styrene.
What is the SMILES notation for butyl prop-2-enoate;hex-2-enedioic acid;styrene?
The canonical SMILES for butyl prop-2-enoate;hex-2-enedioic acid;styrene is C=CC(=O)OCCCC.C=Cc1ccccc1.O=C(O)C=CCCC(=O)O.
What is the InChIKey of butyl prop-2-enoate;hex-2-enedioic acid;styrene?
The InChIKey is KNLQZGNUYSXQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8.C7H12O2.C6H8O4/c1-2-8-6-4-3-5-7-8;1-3-5-6-9-7(8)4-2;7-5(8)3-1-2-4-6(9)10/h2-7H,1H2;4H,2-3,5-6H2,1H3;1,3H,2,4H2,(H,7,8)(H,9,10).
What are the key properties of butyl prop-2-enoate;hex-2-enedioic acid;styrene?
butyl prop-2-enoate;hex-2-enedioic acid;styrene has a molecular weight of 376.45 g/mol, XLogP of 4.34, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl prop-2-enoate;hex-2-enedioic acid;styrene is sourced from PubChem (CID 159185710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).