[2-(9-hydroxynonyl)cyclopropyl] (5-methyl-2-propan-2-ylcyclohexyl) carbonate

C23H42O4 — CID 90706756

IUPAC[2-(9-hydroxynonyl)cyclopropyl] (5-methyl-2-propan-2-ylcyclohexyl) carbonate
SMILESCC1CCC(C(C)C)C(OC(=O)OC2CC2CCCCCCCCCO)C1
InChIInChI=1S/C23H42O4/c1-17(2)20-13-12-18(3)15-22(20)27-23(25)26-21-16-19(21)11-9-7-5-4-6-8-10-14-24/h17-22,24H,4-16H2,1-3H3
InChIKeyZMEKHISYHRQCPD-UHFFFAOYSA-N
MW382.59 g/mol
LogP6.10
Rot. Bonds12

About [2-(9-hydroxynonyl)cyclopropyl] (5-methyl-2-propan-2-ylcyclohexyl) carbonate

[2-(9-hydroxynonyl)cyclopropyl] (5-methyl-2-propan-2-ylcyclohexyl) carbonate (PubChem CID 90706756) has the molecular formula C23H42O4 and a molecular weight of 382.59 g/mol. Its IUPAC name is [2-(9-hydroxynonyl)cyclopropyl] (5-methyl-2-propan-2-ylcyclohexyl) carbonate.

Molecular Properties

Compound Name[2-(9-hydroxynonyl)cyclopropyl] (5-methyl-2-propan-2-ylcyclohexyl) carbonate
PubChem CID90706756
Molecular FormulaC23H42O4
Molecular Weight382.59 g/mol
Exact Mass382.31
IUPAC Name[2-(9-hydroxynonyl)cyclopropyl] (5-methyl-2-propan-2-ylcyclohexyl) carbonate
SMILESCC1CCC(C(C)C)C(OC(=O)OC2CC2CCCCCCCCCO)C1
InChIInChI=1S/C23H42O4/c1-17(2)20-13-12-18(3)15-22(20)27-23(25)26-21-16-19(21)11-9-7-5-4-6-8-10-14-24/h17-22,24H,4-16H2,1-3H3
InChIKeyZMEKHISYHRQCPD-UHFFFAOYSA-N
XLogP6.10
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-(9-hydroxynonyl)cyclopropyl] (5-methyl-2-propan-2-ylcyclohexyl) carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-(2-hydroxyethyl)carbamate
CID 46893858
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-hydroxybutanoate
CID 134294532
ethane-1,2-diol;[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] hydrogen carbonate
CID 174452355
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate
CID 14226058
carbonic acid;ethane-1,2-diol;(5-methyl-2-propan-2-ylcyclohexyl) hydrogen carbonate
CID 175332700
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxyacetate
CID 39870900
(5-methyl-2-propan-2-ylcyclohexyl) N-octylcarbamate
CID 91726626
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-ethylcarbamate
CID 92975131
[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylamino]propyl carbonate
CID 58534203
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-butylcarbamate
CID 58534266
1-O-(5-methyl-2-propan-2-ylcyclohexyl) 4-O-[(5R)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 70248919
1-O-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 124925356

Frequently Asked Questions

What is the IUPAC name of [2-(9-hydroxynonyl)cyclopropyl] (5-methyl-2-propan-2-ylcyclohexyl) carbonate?
The IUPAC name of [2-(9-hydroxynonyl)cyclopropyl] (5-methyl-2-propan-2-ylcyclohexyl) carbonate (CID 90706756) is [2-(9-hydroxynonyl)cyclopropyl] (5-methyl-2-propan-2-ylcyclohexyl) carbonate.
What is the SMILES notation for [2-(9-hydroxynonyl)cyclopropyl] (5-methyl-2-propan-2-ylcyclohexyl) carbonate?
The canonical SMILES for [2-(9-hydroxynonyl)cyclopropyl] (5-methyl-2-propan-2-ylcyclohexyl) carbonate is CC1CCC(C(C)C)C(OC(=O)OC2CC2CCCCCCCCCO)C1.
What is the InChIKey of [2-(9-hydroxynonyl)cyclopropyl] (5-methyl-2-propan-2-ylcyclohexyl) carbonate?
The InChIKey is ZMEKHISYHRQCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O4/c1-17(2)20-13-12-18(3)15-22(20)27-23(25)26-21-16-19(21)11-9-7-5-4-6-8-10-14-24/h17-22,24H,4-16H2,1-3H3.
What are the key properties of [2-(9-hydroxynonyl)cyclopropyl] (5-methyl-2-propan-2-ylcyclohexyl) carbonate?
[2-(9-hydroxynonyl)cyclopropyl] (5-methyl-2-propan-2-ylcyclohexyl) carbonate has a molecular weight of 382.59 g/mol, XLogP of 6.10, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(9-hydroxynonyl)cyclopropyl] (5-methyl-2-propan-2-ylcyclohexyl) carbonate is sourced from PubChem (CID 90706756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).