CID 172766760

C22H38KO6 — CID 172766760

IUPAC—
SMILESCC(C)(C)C1CCC(OC(=O)OOC(=O)OC2CCC(C(C)(C)C)CC2)CC1.[K]
InChIInChI=1S/C22H38O6.K/c1-21(2,3)15-7-11-17(12-8-15)25-19(23)27-28-20(24)26-18-13-9-16(10-14-18)22(4,5)6;/h15-18H,7-14H2,1-6H3;
InChIKeyMKKGNCFCMOGRDB-UHFFFAOYSA-N
MW437.64 g/mol
LogP6.04
Rot. Bonds2

About CID 172766760

CID 172766760 (PubChem CID 172766760) has the molecular formula C22H38KO6 and a molecular weight of 437.64 g/mol.

Molecular Properties

Compound NameCID 172766760
PubChem CID172766760
Molecular FormulaC22H38KO6
Molecular Weight437.64 g/mol
Exact Mass437.23
IUPAC Name—
SMILESCC(C)(C)C1CCC(OC(=O)OOC(=O)OC2CCC(C(C)(C)C)CC2)CC1.[K]
InChIInChI=1S/C22H38O6.K/c1-21(2,3)15-7-11-17(12-8-15)25-19(23)27-28-20(24)26-18-13-9-16(10-14-18)22(4,5)6;/h15-18H,7-14H2,1-6H3;
InChIKeyMKKGNCFCMOGRDB-UHFFFAOYSA-N
XLogP6.04
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.64
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(4-tert-butylcyclohexyl) hydroxy carbonate;hydron
CID 174417276
(4-tert-butylcyclohexyl) 1-[4-(2-methylbutan-2-yl)cyclohexyl]oxyethenoxy carbonate
CID 174359349
bis(4-tert-butylcyclohexyl) (2R,3R)-2,3-dihydroxybutanedioate
CID 70925701
(4-tert-butylcyclohexyl)oxy (4-tert-butylcyclohexyl)peroxycarbonyl carbonate
CID 10927813
(4-tert-butylcyclohexyl) 2-methylheptan-2-ylperoxy carbonate
CID 139635896
bis(4-tert-butylcyclohexyl) ethanediperoxoate
CID 102003397
bis[4-(2-chloropropan-2-yl)cyclohexyl] carbonate
CID 162752471
(4-tert-butylcyclohexyl) 2-aminopropanoate
CID 134275892
(4-tert-butylcyclohexanecarbonyl) 4-tert-butylcyclohexane-1-carboperoxoate
CID 101452695
cyclodecyl cyclodecyloxycarbonyloxy carbonate
CID 139793916
(2R,3R)-2,3-bis[(4-tert-butylcyclohexyl)oxy]butanedioic acid
CID 70926789
1,3-bis[(4-tert-butylcyclohexyl)oxy]propan-2-one
CID 51351178

Frequently Asked Questions

What is the IUPAC name of CID 172766760?
The IUPAC name of CID 172766760 (CID 172766760) is not available.
What is the SMILES notation for CID 172766760?
The canonical SMILES for CID 172766760 is CC(C)(C)C1CCC(OC(=O)OOC(=O)OC2CCC(C(C)(C)C)CC2)CC1.[K].
What is the InChIKey of CID 172766760?
The InChIKey is MKKGNCFCMOGRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O6.K/c1-21(2,3)15-7-11-17(12-8-15)25-19(23)27-28-20(24)26-18-13-9-16(10-14-18)22(4,5)6;/h15-18H,7-14H2,1-6H3;.
What are the key properties of CID 172766760?
CID 172766760 has a molecular weight of 437.64 g/mol, XLogP of 6.04, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172766760 is sourced from PubChem (CID 172766760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).