benzoic acid;1-pentoxypentane

C17H28O3 — CID 70815519

IUPACbenzoic acid;1-pentoxypentane
SMILESCCCCCOCCCCC.O=C(O)c1ccccc1
InChIInChI=1S/C10H22O.C7H6O2/c1-3-5-7-9-11-10-8-6-4-2;8-7(9)6-4-2-1-3-5-6/h3-10H2,1-2H3;1-5H,(H,8,9)
InChIKeyJKHAVUQTOASPGV-UHFFFAOYSA-N
MW280.41 g/mol
LogP4.77
Rot. Bonds9

About benzoic acid;1-pentoxypentane

benzoic acid;1-pentoxypentane (PubChem CID 70815519) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is benzoic acid;1-pentoxypentane.

Molecular Properties

Compound Namebenzoic acid;1-pentoxypentane
PubChem CID70815519
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Namebenzoic acid;1-pentoxypentane
SMILESCCCCCOCCCCC.O=C(O)c1ccccc1
InChIInChI=1S/C10H22O.C7H6O2/c1-3-5-7-9-11-10-8-6-4-2;8-7(9)6-4-2-1-3-5-6/h3-10H2,1-2H3;1-5H,(H,8,9)
InChIKeyJKHAVUQTOASPGV-UHFFFAOYSA-N
XLogP4.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-heptoxy-1-phenylpropan-1-one
CID 116692052
2-nonoxyethyl benzoate
CID 140608587
1-pentoxypentane;1-phenylethenylbenzene
CID 174459575
3-(3-heptoxypropoxy)benzoic acid
CID 63530132
benzoic acid;hexan-1-ol
CID 175334621
benzoic acid;hexan-1-ol
CID 163447913
benzoic acid;tridecan-1-ol
CID 67710151
pentoxymethyl benzoate
CID 67613066
benzoic acid;butyl acetate
CID 67420594
3-(2-butoxyethoxycarbonyl)benzoic acid
CID 54097430
benzoic acid;tetradecylphosphane
CID 175118977
2-(2-butoxyethoxy)-1-phenylethanone
CID 43800199

Frequently Asked Questions

What is the IUPAC name of benzoic acid;1-pentoxypentane?
The IUPAC name of benzoic acid;1-pentoxypentane (CID 70815519) is benzoic acid;1-pentoxypentane.
What is the SMILES notation for benzoic acid;1-pentoxypentane?
The canonical SMILES for benzoic acid;1-pentoxypentane is CCCCCOCCCCC.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;1-pentoxypentane?
The InChIKey is JKHAVUQTOASPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O.C7H6O2/c1-3-5-7-9-11-10-8-6-4-2;8-7(9)6-4-2-1-3-5-6/h3-10H2,1-2H3;1-5H,(H,8,9).
What are the key properties of benzoic acid;1-pentoxypentane?
benzoic acid;1-pentoxypentane has a molecular weight of 280.41 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;1-pentoxypentane is sourced from PubChem (CID 70815519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).