acetic acid;4-acetylbenzoic acid;4-[(4-carboxyphenyl)methyl]benzoic acid;methane;naphthalene

C41H48O11 — CID 157146063

IUPACacetic acid;4-acetylbenzoic acid;4-[(4-carboxyphenyl)methyl]benzoic acid;methane;naphthalene
SMILESC.C.C.CC(=O)O.CC(=O)O.CC(=O)c1ccc(C(=O)O)cc1.O=C(O)c1ccc(Cc2ccc(C(=O)O)cc2)cc1.c1ccc2ccccc2c1
InChIInChI=1S/C15H12O4.C10H8.C9H8O3.2C2H4O2.3CH4/c16-14(17)12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)15(18)19;1-2-6-10-8-4-3-7-9(10)5-1;1-6(10)7-2-4-8(5-3-7)9(11)12;2*1-2(3)4;;;/h1-8H,9H2,(H,16,17)(H,18,19);1-8H;2-5H,1H3,(H,11,12);2*1H3,(H,3,4);3*1H4
InChIKeyPNIXLUYGAGKKMY-UHFFFAOYSA-N
MW716.82 g/mol
LogP9.19
Rot. Bonds6

About acetic acid;4-acetylbenzoic acid;4-[(4-carboxyphenyl)methyl]benzoic acid;methane;naphthalene

acetic acid;4-acetylbenzoic acid;4-[(4-carboxyphenyl)methyl]benzoic acid;methane;naphthalene (PubChem CID 157146063) has the molecular formula C41H48O11 and a molecular weight of 716.82 g/mol. Its IUPAC name is acetic acid;4-acetylbenzoic acid;4-[(4-carboxyphenyl)methyl]benzoic acid;methane;naphthalene.

Molecular Properties

Compound Nameacetic acid;4-acetylbenzoic acid;4-[(4-carboxyphenyl)methyl]benzoic acid;methane;naphthalene
PubChem CID157146063
Molecular FormulaC41H48O11
Molecular Weight716.82 g/mol
Exact Mass716.32
IUPAC Nameacetic acid;4-acetylbenzoic acid;4-[(4-carboxyphenyl)methyl]benzoic acid;methane;naphthalene
SMILESC.C.C.CC(=O)O.CC(=O)O.CC(=O)c1ccc(C(=O)O)cc1.O=C(O)c1ccc(Cc2ccc(C(=O)O)cc2)cc1.c1ccc2ccccc2c1
InChIInChI=1S/C15H12O4.C10H8.C9H8O3.2C2H4O2.3CH4/c16-14(17)12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)15(18)19;1-2-6-10-8-4-3-7-9(10)5-1;1-6(10)7-2-4-8(5-3-7)9(11)12;2*1-2(3)4;;;/h1-8H,9H2,(H,16,17)(H,18,19);1-8H;2-5H,1H3,(H,11,12);2*1H3,(H,3,4);3*1H4
InChIKeyPNIXLUYGAGKKMY-UHFFFAOYSA-N
XLogP9.19
TPSA203.57 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.82
LogP ≤ 59.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of acetic acid;4-acetylbenzoic acid;4-[(4-carboxyphenyl)methyl]benzoic acid;methane;naphthalene?
The IUPAC name of acetic acid;4-acetylbenzoic acid;4-[(4-carboxyphenyl)methyl]benzoic acid;methane;naphthalene (CID 157146063) is acetic acid;4-acetylbenzoic acid;4-[(4-carboxyphenyl)methyl]benzoic acid;methane;naphthalene.
What is the SMILES notation for acetic acid;4-acetylbenzoic acid;4-[(4-carboxyphenyl)methyl]benzoic acid;methane;naphthalene?
The canonical SMILES for acetic acid;4-acetylbenzoic acid;4-[(4-carboxyphenyl)methyl]benzoic acid;methane;naphthalene is C.C.C.CC(=O)O.CC(=O)O.CC(=O)c1ccc(C(=O)O)cc1.O=C(O)c1ccc(Cc2ccc(C(=O)O)cc2)cc1.c1ccc2ccccc2c1.
What is the InChIKey of acetic acid;4-acetylbenzoic acid;4-[(4-carboxyphenyl)methyl]benzoic acid;methane;naphthalene?
The InChIKey is PNIXLUYGAGKKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O4.C10H8.C9H8O3.2C2H4O2.3CH4/c16-14(17)12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)15(18)19;1-2-6-10-8-4-3-7-9(10)5-1;1-6(10)7-2-4-8(5-3-7)9(11)12;2*1-2(3)4;;;/h1-8H,9H2,(H,16,17)(H,18,19);1-8H;2-5H,1H3,(H,11,12);2*1H3,(H,3,4);3*1H4.
What are the key properties of acetic acid;4-acetylbenzoic acid;4-[(4-carboxyphenyl)methyl]benzoic acid;methane;naphthalene?
acetic acid;4-acetylbenzoic acid;4-[(4-carboxyphenyl)methyl]benzoic acid;methane;naphthalene has a molecular weight of 716.82 g/mol, XLogP of 9.19, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4-acetylbenzoic acid;4-[(4-carboxyphenyl)methyl]benzoic acid;methane;naphthalene is sourced from PubChem (CID 157146063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).