hept-2-enoic acid;2-methylbut-2-enoic acid;styrene

C20H28O4 — CID 67206823

IUPAChept-2-enoic acid;2-methylbut-2-enoic acid;styrene
SMILESC=Cc1ccccc1.CC=C(C)C(=O)O.CCCCC=CC(=O)O
InChIInChI=1S/C8H8.C7H12O2.C5H8O2/c1-2-8-6-4-3-5-7-8;1-2-3-4-5-6-7(8)9;1-3-4(2)5(6)7/h2-7H,1H2;5-6H,2-4H2,1H3,(H,8,9);3H,1-2H3,(H,6,7)
InChIKeyWJGFAJOKFQNGDI-UHFFFAOYSA-N
MW332.44 g/mol
LogP5.18
Rot. Bonds6

About hept-2-enoic acid;2-methylbut-2-enoic acid;styrene

hept-2-enoic acid;2-methylbut-2-enoic acid;styrene (PubChem CID 67206823) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is hept-2-enoic acid;2-methylbut-2-enoic acid;styrene.

Molecular Properties

Compound Namehept-2-enoic acid;2-methylbut-2-enoic acid;styrene
PubChem CID67206823
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Namehept-2-enoic acid;2-methylbut-2-enoic acid;styrene
SMILESC=Cc1ccccc1.CC=C(C)C(=O)O.CCCCC=CC(=O)O
InChIInChI=1S/C8H8.C7H12O2.C5H8O2/c1-2-8-6-4-3-5-7-8;1-2-3-4-5-6-7(8)9;1-3-4(2)5(6)7/h2-7H,1H2;5-6H,2-4H2,1H3,(H,8,9);3H,1-2H3,(H,6,7)
InChIKeyWJGFAJOKFQNGDI-UHFFFAOYSA-N
XLogP5.18
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.44
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

(E)-2-methylbut-2-enoic acid;(E)-2-methylhept-2-enoic acid;2-methylidenehexanoic acid;styrene
CID 70183777
ethane-1,2-diol;bis(2-methylbut-2-enoic acid);styrene
CID 67895775
dec-2-enoyl dec-2-enoate;styrene
CID 175333901
butyl prop-2-enoate;hex-2-enedioic acid;styrene
CID 159185710
5-hydroxy-2-methylpent-2-enoic acid;2-methylidenehexanoic acid;styrene
CID 67928086
(Z)-octadec-9-enoic acid;styrene
CID 169085427
5-(tert-butylamino)-2-methylpent-2-enoic acid;2-methylbut-2-enoic acid;2-methylidenehexanoic acid;styrene
CID 69127599
CID 158204021
CID 158204021
(Z)-but-2-enedioic acid;styrene
CID 67731875
3-(3-hex-1-enylphenyl)prop-2-enoic acid
CID 57256540
dibutyl but-2-enedioate;styrene
CID 70528436
[(1E,3E)-2-methylocta-1,3-dienyl]benzene
CID 15953217

Frequently Asked Questions

What is the IUPAC name of hept-2-enoic acid;2-methylbut-2-enoic acid;styrene?
The IUPAC name of hept-2-enoic acid;2-methylbut-2-enoic acid;styrene (CID 67206823) is hept-2-enoic acid;2-methylbut-2-enoic acid;styrene.
What is the SMILES notation for hept-2-enoic acid;2-methylbut-2-enoic acid;styrene?
The canonical SMILES for hept-2-enoic acid;2-methylbut-2-enoic acid;styrene is C=Cc1ccccc1.CC=C(C)C(=O)O.CCCCC=CC(=O)O.
What is the InChIKey of hept-2-enoic acid;2-methylbut-2-enoic acid;styrene?
The InChIKey is WJGFAJOKFQNGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8.C7H12O2.C5H8O2/c1-2-8-6-4-3-5-7-8;1-2-3-4-5-6-7(8)9;1-3-4(2)5(6)7/h2-7H,1H2;5-6H,2-4H2,1H3,(H,8,9);3H,1-2H3,(H,6,7).
What are the key properties of hept-2-enoic acid;2-methylbut-2-enoic acid;styrene?
hept-2-enoic acid;2-methylbut-2-enoic acid;styrene has a molecular weight of 332.44 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hept-2-enoic acid;2-methylbut-2-enoic acid;styrene is sourced from PubChem (CID 67206823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).