2-iodo-7-[(1S,2S)-2-octylcyclopentyl]hept-2-enoic acid

C20H35IO2 — CID 54140599

IUPAC2-iodo-7-[(1S,2S)-2-octylcyclopentyl]hept-2-enoic acid
SMILESCCCCCCCC[C@H]1CCC[C@@H]1CCCCC=C(I)C(=O)O
InChIInChI=1S/C20H35IO2/c1-2-3-4-5-6-8-12-17-14-11-15-18(17)13-9-7-10-16-19(21)20(22)23/h16-18H,2-15H2,1H3,(H,22,23)/t17-,18-/m0/s1
InChIKeyOAVDLJRQVJXPHZ-ROUUACIJSA-N
MW434.40 g/mol
LogP7.12
Rot. Bonds13

About 2-iodo-7-[(1S,2S)-2-octylcyclopentyl]hept-2-enoic acid

2-iodo-7-[(1S,2S)-2-octylcyclopentyl]hept-2-enoic acid (PubChem CID 54140599) has the molecular formula C20H35IO2 and a molecular weight of 434.40 g/mol. Its IUPAC name is 2-iodo-7-[(1S,2S)-2-octylcyclopentyl]hept-2-enoic acid.

Molecular Properties

Compound Name2-iodo-7-[(1S,2S)-2-octylcyclopentyl]hept-2-enoic acid
PubChem CID54140599
Molecular FormulaC20H35IO2
Molecular Weight434.40 g/mol
Exact Mass434.17
IUPAC Name2-iodo-7-[(1S,2S)-2-octylcyclopentyl]hept-2-enoic acid
SMILESCCCCCCCC[C@H]1CCC[C@@H]1CCCCC=C(I)C(=O)O
InChIInChI=1S/C20H35IO2/c1-2-3-4-5-6-8-12-17-14-11-15-18(17)13-9-7-10-16-19(21)20(22)23/h16-18H,2-15H2,1H3,(H,22,23)/t17-,18-/m0/s1
InChIKeyOAVDLJRQVJXPHZ-ROUUACIJSA-N
XLogP7.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.40
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-chloro-7-[(1S,2S)-2-octylcyclopentyl]hept-2-enoyl chloride
CID 175579587
1-octyl-2-pentylcyclopentane
CID 170668279
1,2-diheptylcyclopentane
CID 102061720
1-heptyl-2-pentylcyclopentane
CID 102061725
3-(2-octylcyclopentyl)propanoic acid
CID 57357948
formic acid;1-heptyl-2-octylcyclopentane;methane
CID 158445851
8-[(1S,2S)-2-octylcyclopentyl]oct-2-en-1-ol
CID 54030734
(E)-7-[(1S,2S)-2-octylcyclopentyl]hept-2-enamide;propan-1-amine
CID 172785883
2-[4-[(1R,2S)-2-octylcyclopentyl]butoxy]acetic acid
CID 22791217
7-[(1S,2S)-2-[(Z)-oct-1-enyl]cyclopentyl]heptanoic acid
CID 70513342
7-(2-oct-1-enylcyclopentyl)heptanoic acid
CID 54234183
trans-(1S,2S)-1-ethyl-2-heptylcyclopentane
CID 175197427

Frequently Asked Questions

What is the IUPAC name of 2-iodo-7-[(1S,2S)-2-octylcyclopentyl]hept-2-enoic acid?
The IUPAC name of 2-iodo-7-[(1S,2S)-2-octylcyclopentyl]hept-2-enoic acid (CID 54140599) is 2-iodo-7-[(1S,2S)-2-octylcyclopentyl]hept-2-enoic acid.
What is the SMILES notation for 2-iodo-7-[(1S,2S)-2-octylcyclopentyl]hept-2-enoic acid?
The canonical SMILES for 2-iodo-7-[(1S,2S)-2-octylcyclopentyl]hept-2-enoic acid is CCCCCCCC[C@H]1CCC[C@@H]1CCCCC=C(I)C(=O)O.
What is the InChIKey of 2-iodo-7-[(1S,2S)-2-octylcyclopentyl]hept-2-enoic acid?
The InChIKey is OAVDLJRQVJXPHZ-ROUUACIJSA-N. The full InChI is InChI=1S/C20H35IO2/c1-2-3-4-5-6-8-12-17-14-11-15-18(17)13-9-7-10-16-19(21)20(22)23/h16-18H,2-15H2,1H3,(H,22,23)/t17-,18-/m0/s1.
What are the key properties of 2-iodo-7-[(1S,2S)-2-octylcyclopentyl]hept-2-enoic acid?
2-iodo-7-[(1S,2S)-2-octylcyclopentyl]hept-2-enoic acid has a molecular weight of 434.40 g/mol, XLogP of 7.12, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-7-[(1S,2S)-2-octylcyclopentyl]hept-2-enoic acid is sourced from PubChem (CID 54140599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).