2-methylideneheptanoic acid;prop-1-enylbenzene

C17H24O2 — CID 70583172

IUPAC2-methylideneheptanoic acid;prop-1-enylbenzene
SMILESC=C(CCCCC)C(=O)O.CC=Cc1ccccc1
InChIInChI=1S/C9H10.C8H14O2/c1-2-6-9-7-4-3-5-8-9;1-3-4-5-6-7(2)8(9)10/h2-8H,1H3;2-6H2,1H3,(H,9,10)
InChIKeyGBLWSAUNTFSXKT-UHFFFAOYSA-N
MW260.38 g/mol
LogP4.93
Rot. Bonds6

About 2-methylideneheptanoic acid;prop-1-enylbenzene

2-methylideneheptanoic acid;prop-1-enylbenzene (PubChem CID 70583172) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is 2-methylideneheptanoic acid;prop-1-enylbenzene.

Molecular Properties

Compound Name2-methylideneheptanoic acid;prop-1-enylbenzene
PubChem CID70583172
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Name2-methylideneheptanoic acid;prop-1-enylbenzene
SMILESC=C(CCCCC)C(=O)O.CC=Cc1ccccc1
InChIInChI=1S/C9H10.C8H14O2/c1-2-6-9-7-4-3-5-8-9;1-3-4-5-6-7(2)8(9)10/h2-8H,1H3;2-6H2,1H3,(H,9,10)
InChIKeyGBLWSAUNTFSXKT-UHFFFAOYSA-N
XLogP4.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

2-methylidenehexanoic acid;2-methylidene-5-phenylpent-4-enoic acid
CID 69286531
2-methylidenehenicosanoic acid;2-methyl-3-phenylprop-2-enoic acid
CID 70268950
2-methylideneheptanoic acid;bis(2-methylprop-2-enoic acid);prop-2-enoic acid;styrene
CID 70576407
2-methylidenehexanoic acid;2-methylidenepentanedioic acid;styrene
CID 89370738
2-methylidenedecanoic acid;2-methylideneundecanoic acid
CID 87527808
2-methylidene-6-oxo-8-phenyloct-7-enoic acid
CID 54019623
magnesium;hydride;2-methylideneheptanoic acid
CID 174921756
2-methylidenehexanoic acid;prop-2-enylbenzene
CID 67727241
(Z)-1-phenyltetradec-1-en-3-one
CID 98536945
1-phenylundec-1-en-3-one
CID 3805572
(E)-2-methylbut-2-enoic acid;(E)-2-methylhept-2-enoic acid;2-methylidenehexanoic acid;styrene
CID 70183777
2-methylidenehexanoic acid;prop-2-enenitrile;prop-2-enoic acid;styrene
CID 68639741

Frequently Asked Questions

What is the IUPAC name of 2-methylideneheptanoic acid;prop-1-enylbenzene?
The IUPAC name of 2-methylideneheptanoic acid;prop-1-enylbenzene (CID 70583172) is 2-methylideneheptanoic acid;prop-1-enylbenzene.
What is the SMILES notation for 2-methylideneheptanoic acid;prop-1-enylbenzene?
The canonical SMILES for 2-methylideneheptanoic acid;prop-1-enylbenzene is C=C(CCCCC)C(=O)O.CC=Cc1ccccc1.
What is the InChIKey of 2-methylideneheptanoic acid;prop-1-enylbenzene?
The InChIKey is GBLWSAUNTFSXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10.C8H14O2/c1-2-6-9-7-4-3-5-8-9;1-3-4-5-6-7(2)8(9)10/h2-8H,1H3;2-6H2,1H3,(H,9,10).
What are the key properties of 2-methylideneheptanoic acid;prop-1-enylbenzene?
2-methylideneheptanoic acid;prop-1-enylbenzene has a molecular weight of 260.38 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylideneheptanoic acid;prop-1-enylbenzene is sourced from PubChem (CID 70583172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).