8-[(3R)-3-(7-carboxyheptyl)oxiran-2-yl]octanoic acid

C18H32O5 — CID 87164539

IUPAC8-[(3R)-3-(7-carboxyheptyl)oxiran-2-yl]octanoic acid
SMILESO=C(O)CCCCCCCC1O[C@@H]1CCCCCCCC(=O)O
InChIInChI=1S/C18H32O5/c19-17(20)13-9-5-1-3-7-11-15-16(23-15)12-8-4-2-6-10-14-18(21)22/h15-16H,1-14H2,(H,19,20)(H,21,22)/t15-,16?/m1/s1
InChIKeyHBJUPPWOEYNGBO-AAFJCEBUSA-N
MW328.45 g/mol
LogP4.38
Rot. Bonds16

About 8-[(3R)-3-(7-carboxyheptyl)oxiran-2-yl]octanoic acid

8-[(3R)-3-(7-carboxyheptyl)oxiran-2-yl]octanoic acid (PubChem CID 87164539) has the molecular formula C18H32O5 and a molecular weight of 328.45 g/mol. Its IUPAC name is 8-[(3R)-3-(7-carboxyheptyl)oxiran-2-yl]octanoic acid.

Molecular Properties

Compound Name8-[(3R)-3-(7-carboxyheptyl)oxiran-2-yl]octanoic acid
PubChem CID87164539
Molecular FormulaC18H32O5
Molecular Weight328.45 g/mol
Exact Mass328.22
IUPAC Name8-[(3R)-3-(7-carboxyheptyl)oxiran-2-yl]octanoic acid
SMILESO=C(O)CCCCCCCC1O[C@@H]1CCCCCCCC(=O)O
InChIInChI=1S/C18H32O5/c19-17(20)13-9-5-1-3-7-11-15-16(23-15)12-8-4-2-6-10-14-18(21)22/h15-16H,1-14H2,(H,19,20)(H,21,22)/t15-,16?/m1/s1
InChIKeyHBJUPPWOEYNGBO-AAFJCEBUSA-N
XLogP4.38
TPSA87.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

9-[(2S,3S)-3-heptyloxiran-2-yl]nonanoic acid
CID 98092610
iron;bis(8-(3-octyloxiran-2-yl)octanoic acid)
CID 153323059
5-[(2R,3S)-3-undecyloxiran-2-yl]pentanoic acid
CID 656738
17-[(2S,3R)-3-ethyloxiran-2-yl]heptadecanoic acid
CID 118711036
18-[(2R,3S)-3-ethyloxiran-2-yl]octadecanoic acid
CID 118711037
10-(3-methyloxiran-2-yl)decanoic acid
CID 141449209
8-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octanoic acid
CID 67575682
(Z)-13-[(2R,3R)-3-pentyloxiran-2-yl]tridec-8-enoic acid
CID 35028451
8-[3-[(2R)-2-hydroxyoctyl]oxiran-2-yl]octanoic acid
CID 88778431
5-[4,6-bis(4-carboxybutyl)-1,3,5-trioxan-2-yl]pentanoic acid
CID 101114950
7-[3-[(2E,5E,8E)-undeca-2,5,8-trienyl]oxiran-2-yl]heptanoic acid
CID 100914604
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 8-[(3R)-3-(7-carboxyheptyl)oxiran-2-yl]octanoic acid?
The IUPAC name of 8-[(3R)-3-(7-carboxyheptyl)oxiran-2-yl]octanoic acid (CID 87164539) is 8-[(3R)-3-(7-carboxyheptyl)oxiran-2-yl]octanoic acid.
What is the SMILES notation for 8-[(3R)-3-(7-carboxyheptyl)oxiran-2-yl]octanoic acid?
The canonical SMILES for 8-[(3R)-3-(7-carboxyheptyl)oxiran-2-yl]octanoic acid is O=C(O)CCCCCCCC1O[C@@H]1CCCCCCCC(=O)O.
What is the InChIKey of 8-[(3R)-3-(7-carboxyheptyl)oxiran-2-yl]octanoic acid?
The InChIKey is HBJUPPWOEYNGBO-AAFJCEBUSA-N. The full InChI is InChI=1S/C18H32O5/c19-17(20)13-9-5-1-3-7-11-15-16(23-15)12-8-4-2-6-10-14-18(21)22/h15-16H,1-14H2,(H,19,20)(H,21,22)/t15-,16?/m1/s1.
What are the key properties of 8-[(3R)-3-(7-carboxyheptyl)oxiran-2-yl]octanoic acid?
8-[(3R)-3-(7-carboxyheptyl)oxiran-2-yl]octanoic acid has a molecular weight of 328.45 g/mol, XLogP of 4.38, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3R)-3-(7-carboxyheptyl)oxiran-2-yl]octanoic acid is sourced from PubChem (CID 87164539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).