7-methylheptadecane;2-methylprop-2-enoic acid

C22H44O2 — CID 159702797

IUPAC7-methylheptadecane;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.CCCCCCCCCCC(C)CCCCCC
InChIInChI=1S/C18H38.C4H6O2/c1-4-6-8-10-11-12-13-15-17-18(3)16-14-9-7-5-2;1-3(2)4(5)6/h18H,4-17H2,1-3H3;1H2,2H3,(H,5,6)
InChIKeyMXVLWBDOLPGEOY-UHFFFAOYSA-N
MW340.59 g/mol
LogP7.77
Rot. Bonds15

About 7-methylheptadecane;2-methylprop-2-enoic acid

7-methylheptadecane;2-methylprop-2-enoic acid (PubChem CID 159702797) has the molecular formula C22H44O2 and a molecular weight of 340.59 g/mol. Its IUPAC name is 7-methylheptadecane;2-methylprop-2-enoic acid.

Molecular Properties

Compound Name7-methylheptadecane;2-methylprop-2-enoic acid
PubChem CID159702797
Molecular FormulaC22H44O2
Molecular Weight340.59 g/mol
Exact Mass340.33
IUPAC Name7-methylheptadecane;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.CCCCCCCCCCC(C)CCCCCC
InChIInChI=1S/C18H38.C4H6O2/c1-4-6-8-10-11-12-13-15-17-18(3)16-14-9-7-5-2;1-3(2)4(5)6/h18H,4-17H2,1-3H3;1H2,2H3,(H,5,6)
InChIKeyMXVLWBDOLPGEOY-UHFFFAOYSA-N
XLogP7.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.59
LogP ≤ 57.77
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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Frequently Asked Questions

What is the IUPAC name of 7-methylheptadecane;2-methylprop-2-enoic acid?
The IUPAC name of 7-methylheptadecane;2-methylprop-2-enoic acid (CID 159702797) is 7-methylheptadecane;2-methylprop-2-enoic acid.
What is the SMILES notation for 7-methylheptadecane;2-methylprop-2-enoic acid?
The canonical SMILES for 7-methylheptadecane;2-methylprop-2-enoic acid is C=C(C)C(=O)O.CCCCCCCCCCC(C)CCCCCC.
What is the InChIKey of 7-methylheptadecane;2-methylprop-2-enoic acid?
The InChIKey is MXVLWBDOLPGEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38.C4H6O2/c1-4-6-8-10-11-12-13-15-17-18(3)16-14-9-7-5-2;1-3(2)4(5)6/h18H,4-17H2,1-3H3;1H2,2H3,(H,5,6).
What are the key properties of 7-methylheptadecane;2-methylprop-2-enoic acid?
7-methylheptadecane;2-methylprop-2-enoic acid has a molecular weight of 340.59 g/mol, XLogP of 7.77, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylheptadecane;2-methylprop-2-enoic acid is sourced from PubChem (CID 159702797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).