butane;3-methyl-4-[(Z)-prop-1-enyl]benzoic acid

C15H22O2 — CID 145106644

IUPACbutane;3-methyl-4-[(Z)-prop-1-enyl]benzoic acid
SMILESC/C=C\c1ccc(C(=O)O)cc1C.CCCC
InChIInChI=1S/C11H12O2.C4H10/c1-3-4-9-5-6-10(11(12)13)7-8(9)2;1-3-4-2/h3-7H,1-2H3,(H,12,13);3-4H2,1-2H3/b4-3-;
InChIKeyVLUOSBMMLHGMPP-LNKPDPKZSA-N
MW234.34 g/mol
LogP4.53
Rot. Bonds3

About butane;3-methyl-4-[(Z)-prop-1-enyl]benzoic acid

butane;3-methyl-4-[(Z)-prop-1-enyl]benzoic acid (PubChem CID 145106644) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is butane;3-methyl-4-[(Z)-prop-1-enyl]benzoic acid.

Molecular Properties

Compound Namebutane;3-methyl-4-[(Z)-prop-1-enyl]benzoic acid
PubChem CID145106644
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Namebutane;3-methyl-4-[(Z)-prop-1-enyl]benzoic acid
SMILESC/C=C\c1ccc(C(=O)O)cc1C.CCCC
InChIInChI=1S/C11H12O2.C4H10/c1-3-4-9-5-6-10(11(12)13)7-8(9)2;1-3-4-2/h3-7H,1-2H3,(H,12,13);3-4H2,1-2H3/b4-3-;
InChIKeyVLUOSBMMLHGMPP-LNKPDPKZSA-N
XLogP4.53
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of butane;3-methyl-4-[(Z)-prop-1-enyl]benzoic acid?
The IUPAC name of butane;3-methyl-4-[(Z)-prop-1-enyl]benzoic acid (CID 145106644) is butane;3-methyl-4-[(Z)-prop-1-enyl]benzoic acid.
What is the SMILES notation for butane;3-methyl-4-[(Z)-prop-1-enyl]benzoic acid?
The canonical SMILES for butane;3-methyl-4-[(Z)-prop-1-enyl]benzoic acid is C/C=C\c1ccc(C(=O)O)cc1C.CCCC.
What is the InChIKey of butane;3-methyl-4-[(Z)-prop-1-enyl]benzoic acid?
The InChIKey is VLUOSBMMLHGMPP-LNKPDPKZSA-N. The full InChI is InChI=1S/C11H12O2.C4H10/c1-3-4-9-5-6-10(11(12)13)7-8(9)2;1-3-4-2/h3-7H,1-2H3,(H,12,13);3-4H2,1-2H3/b4-3-;.
What are the key properties of butane;3-methyl-4-[(Z)-prop-1-enyl]benzoic acid?
butane;3-methyl-4-[(Z)-prop-1-enyl]benzoic acid has a molecular weight of 234.34 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butane;3-methyl-4-[(Z)-prop-1-enyl]benzoic acid is sourced from PubChem (CID 145106644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).