2-methylidenehexanoic acid;prop-2-enenitrile;prop-2-enoic acid;styrene

C21H27NO4 — CID 68639741

IUPAC2-methylidenehexanoic acid;prop-2-enenitrile;prop-2-enoic acid;styrene
SMILESC=C(CCCC)C(=O)O.C=CC#N.C=CC(=O)O.C=Cc1ccccc1
InChIInChI=1S/C8H8.C7H12O2.C3H3N.C3H4O2/c1-2-8-6-4-3-5-7-8;1-3-4-5-6(2)7(8)9;1-2-3-4;1-2-3(4)5/h2-7H,1H2;2-5H2,1H3,(H,8,9);2H,1H2;2H,1H2,(H,4,5)
InChIKeyRQXQQYOFYSAMHX-UHFFFAOYSA-N
MW357.45 g/mol
LogP5.10
Rot. Bonds6

About 2-methylidenehexanoic acid;prop-2-enenitrile;prop-2-enoic acid;styrene

2-methylidenehexanoic acid;prop-2-enenitrile;prop-2-enoic acid;styrene (PubChem CID 68639741) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is 2-methylidenehexanoic acid;prop-2-enenitrile;prop-2-enoic acid;styrene.

Molecular Properties

Compound Name2-methylidenehexanoic acid;prop-2-enenitrile;prop-2-enoic acid;styrene
PubChem CID68639741
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name2-methylidenehexanoic acid;prop-2-enenitrile;prop-2-enoic acid;styrene
SMILESC=C(CCCC)C(=O)O.C=CC#N.C=CC(=O)O.C=Cc1ccccc1
InChIInChI=1S/C8H8.C7H12O2.C3H3N.C3H4O2/c1-2-8-6-4-3-5-7-8;1-3-4-5-6(2)7(8)9;1-2-3-4;1-2-3(4)5/h2-7H,1H2;2-5H2,1H3,(H,8,9);2H,1H2;2H,1H2,(H,4,5)
InChIKeyRQXQQYOFYSAMHX-UHFFFAOYSA-N
XLogP5.10
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.45
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 70576407
2-methylidenehexanoic acid;2-methylidenepentanedioic acid;styrene
CID 89370738
2-methylbuta-1,3-diene;2-methylidenehexanoic acid;prop-2-enenitrile
CID 88505105
2-methylidenebutanoic acid;2-methylidenehexanoic acid;prop-2-enenitrile
CID 87469422
5-hydroxy-2-methylpent-2-enoic acid;2-methylidenehexanoic acid;styrene
CID 67928086
carbonic acid;prop-2-enenitrile;styrene
CID 69021114
2-methylprop-2-enoic acid;prop-2-enenitrile;prop-1-en-2-ylbenzene;styrene
CID 67581817
(E)-2-methylbut-2-enoic acid;(E)-2-methylhept-2-enoic acid;2-methylidenehexanoic acid;styrene
CID 70183777
oxalonitrile;prop-1-ene;prop-2-enoic acid;styrene
CID 159869966
2-methylidenehexanoic acid;prop-2-enylbenzene
CID 67727241
2-methylidenehexanoic acid;2-methylidene-5-phenylpent-4-enoic acid
CID 69286531
prop-2-enoic acid;styrene
CID 160851252

Frequently Asked Questions

What is the IUPAC name of 2-methylidenehexanoic acid;prop-2-enenitrile;prop-2-enoic acid;styrene?
The IUPAC name of 2-methylidenehexanoic acid;prop-2-enenitrile;prop-2-enoic acid;styrene (CID 68639741) is 2-methylidenehexanoic acid;prop-2-enenitrile;prop-2-enoic acid;styrene.
What is the SMILES notation for 2-methylidenehexanoic acid;prop-2-enenitrile;prop-2-enoic acid;styrene?
The canonical SMILES for 2-methylidenehexanoic acid;prop-2-enenitrile;prop-2-enoic acid;styrene is C=C(CCCC)C(=O)O.C=CC#N.C=CC(=O)O.C=Cc1ccccc1.
What is the InChIKey of 2-methylidenehexanoic acid;prop-2-enenitrile;prop-2-enoic acid;styrene?
The InChIKey is RQXQQYOFYSAMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8.C7H12O2.C3H3N.C3H4O2/c1-2-8-6-4-3-5-7-8;1-3-4-5-6(2)7(8)9;1-2-3-4;1-2-3(4)5/h2-7H,1H2;2-5H2,1H3,(H,8,9);2H,1H2;2H,1H2,(H,4,5).
What are the key properties of 2-methylidenehexanoic acid;prop-2-enenitrile;prop-2-enoic acid;styrene?
2-methylidenehexanoic acid;prop-2-enenitrile;prop-2-enoic acid;styrene has a molecular weight of 357.45 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidenehexanoic acid;prop-2-enenitrile;prop-2-enoic acid;styrene is sourced from PubChem (CID 68639741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).