(3-pentylphenyl) octanoate;hydrobromide

C19H31BrO2 — CID 174977807

IUPAC(3-pentylphenyl) octanoate;hydrobromide
SMILESBr.CCCCCCCC(=O)Oc1cccc(CCCCC)c1
InChIInChI=1S/C19H30O2.BrH/c1-3-5-7-8-10-15-19(20)21-18-14-11-13-17(16-18)12-9-6-4-2;/h11,13-14,16H,3-10,12,15H2,1-2H3;1H
InChIKeyJIBNZWHIOYIRDT-UHFFFAOYSA-N
MW371.36 g/mol
LogP6.26
Rot. Bonds11

About (3-pentylphenyl) octanoate;hydrobromide

(3-pentylphenyl) octanoate;hydrobromide (PubChem CID 174977807) has the molecular formula C19H31BrO2 and a molecular weight of 371.36 g/mol. Its IUPAC name is (3-pentylphenyl) octanoate;hydrobromide.

Molecular Properties

Compound Name(3-pentylphenyl) octanoate;hydrobromide
PubChem CID174977807
Molecular FormulaC19H31BrO2
Molecular Weight371.36 g/mol
Exact Mass370.15
IUPAC Name(3-pentylphenyl) octanoate;hydrobromide
SMILESBr.CCCCCCCC(=O)Oc1cccc(CCCCC)c1
InChIInChI=1S/C19H30O2.BrH/c1-3-5-7-8-10-15-19(20)21-18-14-11-13-17(16-18)12-9-6-4-2;/h11,13-14,16H,3-10,12,15H2,1-2H3;1H
InChIKeyJIBNZWHIOYIRDT-UHFFFAOYSA-N
XLogP6.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.36
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-ethylphenyl) nonanoate
CID 91711448
(3-pentanoyloxyphenyl) hexanoate
CID 91704636
[3-[7-[4,6-dihexyl-7-[7-(3-propanoyloxyphenyl)heptyl]-1,2,5-trithiepan-3-yl]heptyl]phenyl] octanoate
CID 170270984
1-O-decyl 10-O-(3-ethylphenyl) decanedioate
CID 91711606
[3-(hydroxymethyl)phenyl] pentanoate
CID 156905609
(4-hexadecylphenyl) dodecanoate
CID 70230954
4-(3-pentadecylphenoxy)butanamide
CID 22354511
phenyl dopentacontanoate
CID 139682818
phenyl tridecanoate
CID 54389784
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl triacontanoate
CID 54018873

Frequently Asked Questions

What is the IUPAC name of (3-pentylphenyl) octanoate;hydrobromide?
The IUPAC name of (3-pentylphenyl) octanoate;hydrobromide (CID 174977807) is (3-pentylphenyl) octanoate;hydrobromide.
What is the SMILES notation for (3-pentylphenyl) octanoate;hydrobromide?
The canonical SMILES for (3-pentylphenyl) octanoate;hydrobromide is Br.CCCCCCCC(=O)Oc1cccc(CCCCC)c1.
What is the InChIKey of (3-pentylphenyl) octanoate;hydrobromide?
The InChIKey is JIBNZWHIOYIRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O2.BrH/c1-3-5-7-8-10-15-19(20)21-18-14-11-13-17(16-18)12-9-6-4-2;/h11,13-14,16H,3-10,12,15H2,1-2H3;1H.
What are the key properties of (3-pentylphenyl) octanoate;hydrobromide?
(3-pentylphenyl) octanoate;hydrobromide has a molecular weight of 371.36 g/mol, XLogP of 6.26, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-pentylphenyl) octanoate;hydrobromide is sourced from PubChem (CID 174977807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).