9-[(2S,3S)-3-heptyloxiran-2-yl]nonanoic acid

C18H34O3 — CID 98092610

IUPAC9-[(2S,3S)-3-heptyloxiran-2-yl]nonanoic acid
SMILESCCCCCCC[C@@H]1O[C@H]1CCCCCCCCC(=O)O
InChIInChI=1S/C18H34O3/c1-2-3-4-7-10-13-16-17(21-16)14-11-8-5-6-9-12-15-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)/t16-,17-/m0/s1
InChIKeyHPQKQYUHTBMKOE-IRXDYDNUSA-N
MW298.47 g/mol
LogP5.32
Rot. Bonds15

About 9-[(2S,3S)-3-heptyloxiran-2-yl]nonanoic acid

9-[(2S,3S)-3-heptyloxiran-2-yl]nonanoic acid (PubChem CID 98092610) has the molecular formula C18H34O3 and a molecular weight of 298.47 g/mol. Its IUPAC name is 9-[(2S,3S)-3-heptyloxiran-2-yl]nonanoic acid.

Molecular Properties

Compound Name9-[(2S,3S)-3-heptyloxiran-2-yl]nonanoic acid
PubChem CID98092610
Molecular FormulaC18H34O3
Molecular Weight298.47 g/mol
Exact Mass298.25
IUPAC Name9-[(2S,3S)-3-heptyloxiran-2-yl]nonanoic acid
SMILESCCCCCCC[C@@H]1O[C@H]1CCCCCCCCC(=O)O
InChIInChI=1S/C18H34O3/c1-2-3-4-7-10-13-16-17(21-16)14-11-8-5-6-9-12-15-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)/t16-,17-/m0/s1
InChIKeyHPQKQYUHTBMKOE-IRXDYDNUSA-N
XLogP5.32
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.47
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

iron;bis(8-(3-octyloxiran-2-yl)octanoic acid)
CID 153323059
5-[(2R,3S)-3-undecyloxiran-2-yl]pentanoic acid
CID 656738
(Z)-13-[(2R,3R)-3-pentyloxiran-2-yl]tridec-8-enoic acid
CID 35028451
8-[(3R)-3-(7-carboxyheptyl)oxiran-2-yl]octanoic acid
CID 87164539
17-[(2S,3R)-3-ethyloxiran-2-yl]heptadecanoic acid
CID 118711036
18-[(2R,3S)-3-ethyloxiran-2-yl]octadecanoic acid
CID 118711037
8-[3-[(2R)-2-hydroxyoctyl]oxiran-2-yl]octanoic acid
CID 88778431
(Z)-13-[(2R,3S)-3-pentyloxiran-2-yl]tridec-5-enoic acid
CID 35026353
(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoic acid
CID 5356421
tetrakis(heptanoic acid);iron
CID 163272777
1-(3-pentyloxiran-2-yl)undecan-3-one
CID 88800789
2,2-dibutyl-6-[3-[2-[3-(5-carboxypentyl)oxiran-2-yl]ethyl]oxiran-2-yl]hexanoic acid
CID 54531231

Frequently Asked Questions

What is the IUPAC name of 9-[(2S,3S)-3-heptyloxiran-2-yl]nonanoic acid?
The IUPAC name of 9-[(2S,3S)-3-heptyloxiran-2-yl]nonanoic acid (CID 98092610) is 9-[(2S,3S)-3-heptyloxiran-2-yl]nonanoic acid.
What is the SMILES notation for 9-[(2S,3S)-3-heptyloxiran-2-yl]nonanoic acid?
The canonical SMILES for 9-[(2S,3S)-3-heptyloxiran-2-yl]nonanoic acid is CCCCCCC[C@@H]1O[C@H]1CCCCCCCCC(=O)O.
What is the InChIKey of 9-[(2S,3S)-3-heptyloxiran-2-yl]nonanoic acid?
The InChIKey is HPQKQYUHTBMKOE-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H34O3/c1-2-3-4-7-10-13-16-17(21-16)14-11-8-5-6-9-12-15-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)/t16-,17-/m0/s1.
What are the key properties of 9-[(2S,3S)-3-heptyloxiran-2-yl]nonanoic acid?
9-[(2S,3S)-3-heptyloxiran-2-yl]nonanoic acid has a molecular weight of 298.47 g/mol, XLogP of 5.32, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2S,3S)-3-heptyloxiran-2-yl]nonanoic acid is sourced from PubChem (CID 98092610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).