[4-(4-pentylcyclohexyl)cyclohexyl]methyl 2-cyano-2-[5-(4-propylcyclohexyl)-1,3-dithian-2-ylidene]acetate

C34H55NO2S2 — CID 146731445

IUPAC[4-(4-pentylcyclohexyl)cyclohexyl]methyl 2-cyano-2-[5-(4-propylcyclohexyl)-1,3-dithian-2-ylidene]acetate
SMILESCCCCCC1CCC(C2CCC(COC(=O)C(C#N)=C3SCC(C4CCC(CCC)CC4)CS3)CC2)CC1
InChIInChI=1S/C34H55NO2S2/c1-3-5-6-8-26-11-15-28(16-12-26)29-19-13-27(14-20-29)22-37-33(36)32(21-35)34-38-23-31(24-39-34)30-17-9-25(7-4-2)10-18-30/h25-31H,3-20,22-24H2,1-2H3/b34-32-
InChIKeyRIBCRDUTNZDPGZ-YJKCNMNRSA-N
MW573.95 g/mol
LogP10.16
Rot. Bonds11

About [4-(4-pentylcyclohexyl)cyclohexyl]methyl 2-cyano-2-[5-(4-propylcyclohexyl)-1,3-dithian-2-ylidene]acetate

[4-(4-pentylcyclohexyl)cyclohexyl]methyl 2-cyano-2-[5-(4-propylcyclohexyl)-1,3-dithian-2-ylidene]acetate (PubChem CID 146731445) has the molecular formula C34H55NO2S2 and a molecular weight of 573.95 g/mol. Its IUPAC name is [4-(4-pentylcyclohexyl)cyclohexyl]methyl 2-cyano-2-[5-(4-propylcyclohexyl)-1,3-dithian-2-ylidene]acetate.

Molecular Properties

Compound Name[4-(4-pentylcyclohexyl)cyclohexyl]methyl 2-cyano-2-[5-(4-propylcyclohexyl)-1,3-dithian-2-ylidene]acetate
PubChem CID146731445
Molecular FormulaC34H55NO2S2
Molecular Weight573.95 g/mol
Exact Mass573.37
IUPAC Name[4-(4-pentylcyclohexyl)cyclohexyl]methyl 2-cyano-2-[5-(4-propylcyclohexyl)-1,3-dithian-2-ylidene]acetate
SMILESCCCCCC1CCC(C2CCC(COC(=O)C(C#N)=C3SCC(C4CCC(CCC)CC4)CS3)CC2)CC1
InChIInChI=1S/C34H55NO2S2/c1-3-5-6-8-26-11-15-28(16-12-26)29-19-13-27(14-20-29)22-37-33(36)32(21-35)34-38-23-31(24-39-34)30-17-9-25(7-4-2)10-18-30/h25-31H,3-20,22-24H2,1-2H3/b34-32-
InChIKeyRIBCRDUTNZDPGZ-YJKCNMNRSA-N
XLogP10.16
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.95
LogP ≤ 510.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-(4-pentylcyclohexyl)cyclohexyl]methyl 2-cyano-2-[5-(4-propylcyclohexyl)-1,3-dithian-2-ylidene]acetate with MolForge

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Related Compounds

1-hexyl-4-(4-propylcyclohexyl)cyclohexane
CID 19850461
[4-(4-propylcyclohexyl)cyclohexyl]methyl 2,2,2-trifluoroacetate
CID 20615200
(4-propylcyclohexyl)methyl 2-methylprop-2-enoate
CID 123563318
1-nonyl-4-(4-nonylcyclohexyl)cyclohexane
CID 19850464
1-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 54222388
1-octyl-4-(4-octylcyclohexyl)cyclohexane
CID 19850385
5-[4-(4-propylcyclohexyl)cyclohexyl]pentanenitrile
CID 18611515
1-heptyl-4-[4-(methoxymethyl)cyclohexyl]cyclohexane
CID 19850398
4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile;trihydrate
CID 157133705
(4-hexylcyclohexyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 23334615
[4-(4-methylcyclohexyl)cyclohexyl] (2Z)-2-cyano-2-[4-[2,6-difluoro-4-(4-propylcyclohexyl)phenyl]-1,3-dithiolan-2-ylidene]acetate
CID 143189183
ethyl [4-(4-pentylcyclohexyl)cyclohexyl] carbonate
CID 70479320

Frequently Asked Questions

What is the IUPAC name of [4-(4-pentylcyclohexyl)cyclohexyl]methyl 2-cyano-2-[5-(4-propylcyclohexyl)-1,3-dithian-2-ylidene]acetate?
The IUPAC name of [4-(4-pentylcyclohexyl)cyclohexyl]methyl 2-cyano-2-[5-(4-propylcyclohexyl)-1,3-dithian-2-ylidene]acetate (CID 146731445) is [4-(4-pentylcyclohexyl)cyclohexyl]methyl 2-cyano-2-[5-(4-propylcyclohexyl)-1,3-dithian-2-ylidene]acetate.
What is the SMILES notation for [4-(4-pentylcyclohexyl)cyclohexyl]methyl 2-cyano-2-[5-(4-propylcyclohexyl)-1,3-dithian-2-ylidene]acetate?
The canonical SMILES for [4-(4-pentylcyclohexyl)cyclohexyl]methyl 2-cyano-2-[5-(4-propylcyclohexyl)-1,3-dithian-2-ylidene]acetate is CCCCCC1CCC(C2CCC(COC(=O)C(C#N)=C3SCC(C4CCC(CCC)CC4)CS3)CC2)CC1.
What is the InChIKey of [4-(4-pentylcyclohexyl)cyclohexyl]methyl 2-cyano-2-[5-(4-propylcyclohexyl)-1,3-dithian-2-ylidene]acetate?
The InChIKey is RIBCRDUTNZDPGZ-YJKCNMNRSA-N. The full InChI is InChI=1S/C34H55NO2S2/c1-3-5-6-8-26-11-15-28(16-12-26)29-19-13-27(14-20-29)22-37-33(36)32(21-35)34-38-23-31(24-39-34)30-17-9-25(7-4-2)10-18-30/h25-31H,3-20,22-24H2,1-2H3/b34-32-.
What are the key properties of [4-(4-pentylcyclohexyl)cyclohexyl]methyl 2-cyano-2-[5-(4-propylcyclohexyl)-1,3-dithian-2-ylidene]acetate?
[4-(4-pentylcyclohexyl)cyclohexyl]methyl 2-cyano-2-[5-(4-propylcyclohexyl)-1,3-dithian-2-ylidene]acetate has a molecular weight of 573.95 g/mol, XLogP of 10.16, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-pentylcyclohexyl)cyclohexyl]methyl 2-cyano-2-[5-(4-propylcyclohexyl)-1,3-dithian-2-ylidene]acetate is sourced from PubChem (CID 146731445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).