3,5-dicyclohexyl-3,5-bis(4-propanoylcyclohexyl)heptan-4-one

C37H62O3 — CID 70444591

IUPAC3,5-dicyclohexyl-3,5-bis(4-propanoylcyclohexyl)heptan-4-one
SMILESCCC(=O)C1CCC(C(CC)(C(=O)C(CC)(C2CCCCC2)C2CCC(C(=O)CC)CC2)C2CCCCC2)CC1
InChIInChI=1S/C37H62O3/c1-5-33(38)27-19-23-31(24-20-27)36(7-3,29-15-11-9-12-16-29)35(40)37(8-4,30-17-13-10-14-18-30)32-25-21-28(22-26-32)34(39)6-2/h27-32H,5-26H2,1-4H3
InChIKeyANDXMLTVQVHOAD-UHFFFAOYSA-N
MW554.90 g/mol
LogP10.08
Rot. Bonds12

About 3,5-dicyclohexyl-3,5-bis(4-propanoylcyclohexyl)heptan-4-one

3,5-dicyclohexyl-3,5-bis(4-propanoylcyclohexyl)heptan-4-one (PubChem CID 70444591) has the molecular formula C37H62O3 and a molecular weight of 554.90 g/mol. Its IUPAC name is 3,5-dicyclohexyl-3,5-bis(4-propanoylcyclohexyl)heptan-4-one.

Molecular Properties

Compound Name3,5-dicyclohexyl-3,5-bis(4-propanoylcyclohexyl)heptan-4-one
PubChem CID70444591
Molecular FormulaC37H62O3
Molecular Weight554.90 g/mol
Exact Mass554.47
IUPAC Name3,5-dicyclohexyl-3,5-bis(4-propanoylcyclohexyl)heptan-4-one
SMILESCCC(=O)C1CCC(C(CC)(C(=O)C(CC)(C2CCCCC2)C2CCC(C(=O)CC)CC2)C2CCCCC2)CC1
InChIInChI=1S/C37H62O3/c1-5-33(38)27-19-23-31(24-20-27)36(7-3,29-15-11-9-12-16-29)35(40)37(8-4,30-17-13-10-14-18-30)32-25-21-28(22-26-32)34(39)6-2/h27-32H,5-26H2,1-4H3
InChIKeyANDXMLTVQVHOAD-UHFFFAOYSA-N
XLogP10.08
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.90
LogP ≤ 510.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-dicyclohexyl-3,5-bis(4-propanoylcyclohexyl)heptan-4-one?
The IUPAC name of 3,5-dicyclohexyl-3,5-bis(4-propanoylcyclohexyl)heptan-4-one (CID 70444591) is 3,5-dicyclohexyl-3,5-bis(4-propanoylcyclohexyl)heptan-4-one.
What is the SMILES notation for 3,5-dicyclohexyl-3,5-bis(4-propanoylcyclohexyl)heptan-4-one?
The canonical SMILES for 3,5-dicyclohexyl-3,5-bis(4-propanoylcyclohexyl)heptan-4-one is CCC(=O)C1CCC(C(CC)(C(=O)C(CC)(C2CCCCC2)C2CCC(C(=O)CC)CC2)C2CCCCC2)CC1.
What is the InChIKey of 3,5-dicyclohexyl-3,5-bis(4-propanoylcyclohexyl)heptan-4-one?
The InChIKey is ANDXMLTVQVHOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H62O3/c1-5-33(38)27-19-23-31(24-20-27)36(7-3,29-15-11-9-12-16-29)35(40)37(8-4,30-17-13-10-14-18-30)32-25-21-28(22-26-32)34(39)6-2/h27-32H,5-26H2,1-4H3.
What are the key properties of 3,5-dicyclohexyl-3,5-bis(4-propanoylcyclohexyl)heptan-4-one?
3,5-dicyclohexyl-3,5-bis(4-propanoylcyclohexyl)heptan-4-one has a molecular weight of 554.90 g/mol, XLogP of 10.08, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dicyclohexyl-3,5-bis(4-propanoylcyclohexyl)heptan-4-one is sourced from PubChem (CID 70444591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).