cis-(1R,2S)-2-[5-[(1R,2S)-2-carboxycyclohexanecarbonyl]oxypentanoyl]cyclohexane-1-carboxylic acid

C20H30O7 — CID 11903802

IUPACcis-(1R,2S)-2-[5-[(1R,2S)-2-carboxycyclohexanecarbonyl]oxypentanoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@H]1C(=O)OCCCCC(=O)[C@H]1CCCC[C@H]1C(=O)O
InChIInChI=1S/C20H30O7/c21-17(13-7-1-2-8-14(13)18(22)23)11-5-6-12-27-20(26)16-10-4-3-9-15(16)19(24)25/h13-16H,1-12H2,(H,22,23)(H,24,25)/t13-,14+,15-,16+/m0/s1
InChIKeySWEPVZSFRFBDCZ-XUWVNRHRSA-N
MW382.45 g/mol
LogP3.05
Rot. Bonds9

About cis-(1R,2S)-2-[5-[(1R,2S)-2-carboxycyclohexanecarbonyl]oxypentanoyl]cyclohexane-1-carboxylic acid

cis-(1R,2S)-2-[5-[(1R,2S)-2-carboxycyclohexanecarbonyl]oxypentanoyl]cyclohexane-1-carboxylic acid (PubChem CID 11903802) has the molecular formula C20H30O7 and a molecular weight of 382.45 g/mol. Its IUPAC name is cis-(1R,2S)-2-[5-[(1R,2S)-2-carboxycyclohexanecarbonyl]oxypentanoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[5-[(1R,2S)-2-carboxycyclohexanecarbonyl]oxypentanoyl]cyclohexane-1-carboxylic acid
PubChem CID11903802
Molecular FormulaC20H30O7
Molecular Weight382.45 g/mol
Exact Mass382.20
IUPAC Namecis-(1R,2S)-2-[5-[(1R,2S)-2-carboxycyclohexanecarbonyl]oxypentanoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@H]1C(=O)OCCCCC(=O)[C@H]1CCCC[C@H]1C(=O)O
InChIInChI=1S/C20H30O7/c21-17(13-7-1-2-8-14(13)18(22)23)11-5-6-12-27-20(26)16-10-4-3-9-15(16)19(24)25/h13-16H,1-12H2,(H,22,23)(H,24,25)/t13-,14+,15-,16+/m0/s1
InChIKeySWEPVZSFRFBDCZ-XUWVNRHRSA-N
XLogP3.05
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

trans-(1R,2R)-2-[5-[(1R,2S)-2-carboxycyclohexanecarbonyl]oxypentanoyl]cyclohexane-1-carboxylic acid
CID 11903798
cis-(1R,2S)-2-[2-[(1R,2R)-2-carboxycyclohexanecarbonyl]oxyethoxycarbonyl]cyclohexane-1-carboxylic acid
CID 7052272
2-hexoxycarbonylcyclohexane-1-carboxylic acid
CID 66983530
2-(4-propanoyloxybutanoyl)cyclohexane-1-carboxylic acid
CID 153288412
2-(19-methylicosoxycarbonyl)cyclohexane-1-carboxylic acid
CID 69473603
dipentyl cyclohexane-1,2-dicarboxylate
CID 54463206
bis(2-butoxycarbonylcyclohexane-1-carboxylic acid);bis(hydroxy(trimethyl)silane);titanium
CID 155635723
2-O-dodecyl 1-O-heptyl cyclohexane-1,2-dicarboxylate
CID 66983243
2-(7-hydroxy-4-methyloctoxy)carbonylcyclohexane-1-carboxylic acid
CID 102105765
1-O-propyl 2-O-tetradecyl cyclohexane-1,2-dicarboxylate
CID 69474239
hydron;2-(2-prop-2-enoyloxyethoxycarbonyl)cyclohexane-1-carboxylic acid
CID 174724217
bis[(E)-oct-6-enyl] cyclohexane-1,2-dicarboxylate
CID 101298183

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[5-[(1R,2S)-2-carboxycyclohexanecarbonyl]oxypentanoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[5-[(1R,2S)-2-carboxycyclohexanecarbonyl]oxypentanoyl]cyclohexane-1-carboxylic acid (CID 11903802) is cis-(1R,2S)-2-[5-[(1R,2S)-2-carboxycyclohexanecarbonyl]oxypentanoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[5-[(1R,2S)-2-carboxycyclohexanecarbonyl]oxypentanoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[5-[(1R,2S)-2-carboxycyclohexanecarbonyl]oxypentanoyl]cyclohexane-1-carboxylic acid is O=C(O)[C@H]1CCCC[C@H]1C(=O)OCCCCC(=O)[C@H]1CCCC[C@H]1C(=O)O.
What is the InChIKey of cis-(1R,2S)-2-[5-[(1R,2S)-2-carboxycyclohexanecarbonyl]oxypentanoyl]cyclohexane-1-carboxylic acid?
The InChIKey is SWEPVZSFRFBDCZ-XUWVNRHRSA-N. The full InChI is InChI=1S/C20H30O7/c21-17(13-7-1-2-8-14(13)18(22)23)11-5-6-12-27-20(26)16-10-4-3-9-15(16)19(24)25/h13-16H,1-12H2,(H,22,23)(H,24,25)/t13-,14+,15-,16+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[5-[(1R,2S)-2-carboxycyclohexanecarbonyl]oxypentanoyl]cyclohexane-1-carboxylic acid?
cis-(1R,2S)-2-[5-[(1R,2S)-2-carboxycyclohexanecarbonyl]oxypentanoyl]cyclohexane-1-carboxylic acid has a molecular weight of 382.45 g/mol, XLogP of 3.05, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[5-[(1R,2S)-2-carboxycyclohexanecarbonyl]oxypentanoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 11903802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).