7-(4-octyloxolan-3-yl)heptanoic acid

C19H36O3 — CID 53463626

IUPAC7-(4-octyloxolan-3-yl)heptanoic acid
SMILESCCCCCCCCC1COCC1CCCCCCC(=O)O
InChIInChI=1S/C19H36O3/c1-2-3-4-5-6-9-12-17-15-22-16-18(17)13-10-7-8-11-14-19(20)21/h17-18H,2-16H2,1H3,(H,20,21)
InChIKeyHHAKWRQGEQMRLW-UHFFFAOYSA-N
MW312.49 g/mol
LogP5.42
Rot. Bonds14

About 7-(4-octyloxolan-3-yl)heptanoic acid

7-(4-octyloxolan-3-yl)heptanoic acid (PubChem CID 53463626) has the molecular formula C19H36O3 and a molecular weight of 312.49 g/mol. Its IUPAC name is 7-(4-octyloxolan-3-yl)heptanoic acid.

Molecular Properties

Compound Name7-(4-octyloxolan-3-yl)heptanoic acid
PubChem CID53463626
Molecular FormulaC19H36O3
Molecular Weight312.49 g/mol
Exact Mass312.27
IUPAC Name7-(4-octyloxolan-3-yl)heptanoic acid
SMILESCCCCCCCCC1COCC1CCCCCCC(=O)O
InChIInChI=1S/C19H36O3/c1-2-3-4-5-6-9-12-17-15-22-16-18(17)13-10-7-8-11-14-19(20)21/h17-18H,2-16H2,1H3,(H,20,21)
InChIKeyHHAKWRQGEQMRLW-UHFFFAOYSA-N
XLogP5.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.49
LogP ≤ 55.42
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

8-[(1R,2S)-2-hexylcyclopropyl]octanoic acid
CID 14345320
7-[4-[2-[(E)-hept-1-enyl]sulfanylethyl]oxolan-3-yl]heptanoic acid
CID 70399631
10-(2-butylcyclopropyl)decanoic acid
CID 71374776
8-[3-(7-carboxyheptyl)-4-hexyl-2-octylcyclohexyl]octanoic acid
CID 58224535
docosanoic acid;2-methyloxirane
CID 159912767
dodecanoic acid;2-methyloxirane;oxirane
CID 6453615
hexanoic acid;oxirane
CID 159231946
8-[3-(7-carboxyheptyl)-2-heptyl-4-hexylcyclohexyl]octanoic acid;methanediol
CID 91189495
decanedioic acid;nonane
CID 25154161
decanoic acid
CID 158633075
decanoic acid;hexanedioic acid
CID 87189912
henicosane;tricosanoic acid
CID 175935357

Frequently Asked Questions

What is the IUPAC name of 7-(4-octyloxolan-3-yl)heptanoic acid?
The IUPAC name of 7-(4-octyloxolan-3-yl)heptanoic acid (CID 53463626) is 7-(4-octyloxolan-3-yl)heptanoic acid.
What is the SMILES notation for 7-(4-octyloxolan-3-yl)heptanoic acid?
The canonical SMILES for 7-(4-octyloxolan-3-yl)heptanoic acid is CCCCCCCCC1COCC1CCCCCCC(=O)O.
What is the InChIKey of 7-(4-octyloxolan-3-yl)heptanoic acid?
The InChIKey is HHAKWRQGEQMRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O3/c1-2-3-4-5-6-9-12-17-15-22-16-18(17)13-10-7-8-11-14-19(20)21/h17-18H,2-16H2,1H3,(H,20,21).
What are the key properties of 7-(4-octyloxolan-3-yl)heptanoic acid?
7-(4-octyloxolan-3-yl)heptanoic acid has a molecular weight of 312.49 g/mol, XLogP of 5.42, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-octyloxolan-3-yl)heptanoic acid is sourced from PubChem (CID 53463626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).