heptyl 4-hydroxy-3-methyl-2-propylbenzoate

C18H28O3 — CID 70140381

IUPACheptyl 4-hydroxy-3-methyl-2-propylbenzoate
SMILESCCCCCCCOC(=O)c1ccc(O)c(C)c1CCC
InChIInChI=1S/C18H28O3/c1-4-6-7-8-9-13-21-18(20)16-11-12-17(19)14(3)15(16)10-5-2/h11-12,19H,4-10,13H2,1-3H3
InChIKeyHAWZKSTWKBGUOA-UHFFFAOYSA-N
MW292.42 g/mol
LogP4.78
Rot. Bonds9

About heptyl 4-hydroxy-3-methyl-2-propylbenzoate

heptyl 4-hydroxy-3-methyl-2-propylbenzoate (PubChem CID 70140381) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is heptyl 4-hydroxy-3-methyl-2-propylbenzoate.

Molecular Properties

Compound Nameheptyl 4-hydroxy-3-methyl-2-propylbenzoate
PubChem CID70140381
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Nameheptyl 4-hydroxy-3-methyl-2-propylbenzoate
SMILESCCCCCCCOC(=O)c1ccc(O)c(C)c1CCC
InChIInChI=1S/C18H28O3/c1-4-6-7-8-9-13-21-18(20)16-11-12-17(19)14(3)15(16)10-5-2/h11-12,19H,4-10,13H2,1-3H3
InChIKeyHAWZKSTWKBGUOA-UHFFFAOYSA-N
XLogP4.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

dipentyl 2-pentylbenzene-1,3-dicarboxylate
CID 175289012
pentadecyl 2,3-dihydroxybenzoate
CID 154094059
hexadecyl 2,3-dihydroxybenzoate
CID 14177662
icosyl 2-hydroxybenzoate
CID 19044963
hexyl 2-hydroxybenzoate
CID 22629
hexacosyl 2-hydroxybenzoate
CID 19044965
tetraoctyl benzene-1,2,3,4-tetracarboxylate
CID 68783223
tetraundecyl benzene-1,2,3,4-tetracarboxylate
CID 141409401
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
diicosyl benzene-1,2-dicarboxylate
CID 22491819
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379

Frequently Asked Questions

What is the IUPAC name of heptyl 4-hydroxy-3-methyl-2-propylbenzoate?
The IUPAC name of heptyl 4-hydroxy-3-methyl-2-propylbenzoate (CID 70140381) is heptyl 4-hydroxy-3-methyl-2-propylbenzoate.
What is the SMILES notation for heptyl 4-hydroxy-3-methyl-2-propylbenzoate?
The canonical SMILES for heptyl 4-hydroxy-3-methyl-2-propylbenzoate is CCCCCCCOC(=O)c1ccc(O)c(C)c1CCC.
What is the InChIKey of heptyl 4-hydroxy-3-methyl-2-propylbenzoate?
The InChIKey is HAWZKSTWKBGUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-4-6-7-8-9-13-21-18(20)16-11-12-17(19)14(3)15(16)10-5-2/h11-12,19H,4-10,13H2,1-3H3.
What are the key properties of heptyl 4-hydroxy-3-methyl-2-propylbenzoate?
heptyl 4-hydroxy-3-methyl-2-propylbenzoate has a molecular weight of 292.42 g/mol, XLogP of 4.78, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 4-hydroxy-3-methyl-2-propylbenzoate is sourced from PubChem (CID 70140381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).