2-amino-3-methylbenzoic acid;3,7-dimethyloct-6-enal

C18H27NO3 — CID 135304015

IUPAC2-amino-3-methylbenzoic acid;3,7-dimethyloct-6-enal
SMILESCC(C)=CCCC(C)CC=O.Cc1cccc(C(=O)O)c1N
InChIInChI=1S/C10H18O.C8H9NO2/c1-9(2)5-4-6-10(3)7-8-11;1-5-3-2-4-6(7(5)9)8(10)11/h5,8,10H,4,6-7H2,1-3H3;2-4H,9H2,1H3,(H,10,11)
InChIKeyNALLSGJSDGLYLQ-UHFFFAOYSA-N
MW305.42 g/mol
LogP4.23
Rot. Bonds6

About 2-amino-3-methylbenzoic acid;3,7-dimethyloct-6-enal

2-amino-3-methylbenzoic acid;3,7-dimethyloct-6-enal (PubChem CID 135304015) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is 2-amino-3-methylbenzoic acid;3,7-dimethyloct-6-enal.

Molecular Properties

Compound Name2-amino-3-methylbenzoic acid;3,7-dimethyloct-6-enal
PubChem CID135304015
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name2-amino-3-methylbenzoic acid;3,7-dimethyloct-6-enal
SMILESCC(C)=CCCC(C)CC=O.Cc1cccc(C(=O)O)c1N
InChIInChI=1S/C10H18O.C8H9NO2/c1-9(2)5-4-6-10(3)7-8-11;1-5-3-2-4-6(7(5)9)8(10)11/h5,8,10H,4,6-7H2,1-3H3;2-4H,9H2,1H3,(H,10,11)
InChIKeyNALLSGJSDGLYLQ-UHFFFAOYSA-N
XLogP4.23
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

benzaldehyde;3,7-dimethyloct-6-enal
CID 87489443
2-amino-3-methylbenzoic acid;azane
CID 69400013
2-[(3R)-3,7-dimethyloct-6-enoyl]oxybenzoic acid
CID 125495466
3,7-dimethyloct-6-enyl benzoate;2-(3,7-dimethyloct-6-enyl)benzoic acid
CID 175955108
[(1Z,4S)-4,8-dimethylnona-1,7-dienyl]benzene
CID 175723807
aniline;3,7-dimethyloct-6-enyl formate
CID 174848880
2-amino-3-(2,6-dimethylphenyl)benzoic acid
CID 70207656
3-(2-amino-3-methylphenyl)-3-oxopropanoic acid
CID 105446835
2-bromo-N-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]benzamide
CID 9016492
4-amino-N-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]benzamide
CID 9070857
2-aminobenzene-1,3-dicarboxylic acid;cobalt
CID 174944347
2-hydroxypropyl 2-amino-3-methylbenzoate
CID 65279683

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methylbenzoic acid;3,7-dimethyloct-6-enal?
The IUPAC name of 2-amino-3-methylbenzoic acid;3,7-dimethyloct-6-enal (CID 135304015) is 2-amino-3-methylbenzoic acid;3,7-dimethyloct-6-enal.
What is the SMILES notation for 2-amino-3-methylbenzoic acid;3,7-dimethyloct-6-enal?
The canonical SMILES for 2-amino-3-methylbenzoic acid;3,7-dimethyloct-6-enal is CC(C)=CCCC(C)CC=O.Cc1cccc(C(=O)O)c1N.
What is the InChIKey of 2-amino-3-methylbenzoic acid;3,7-dimethyloct-6-enal?
The InChIKey is NALLSGJSDGLYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O.C8H9NO2/c1-9(2)5-4-6-10(3)7-8-11;1-5-3-2-4-6(7(5)9)8(10)11/h5,8,10H,4,6-7H2,1-3H3;2-4H,9H2,1H3,(H,10,11).
What are the key properties of 2-amino-3-methylbenzoic acid;3,7-dimethyloct-6-enal?
2-amino-3-methylbenzoic acid;3,7-dimethyloct-6-enal has a molecular weight of 305.42 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methylbenzoic acid;3,7-dimethyloct-6-enal is sourced from PubChem (CID 135304015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).