3,11-bis(4-butoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one

C34H58O3 — CID 18633480

IUPAC3,11-bis(4-butoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one
SMILESCCCCOC1CCC(C2CCC3(CC2)CC2(CCC(C4CCC(OCCCC)CC4)CC2)C3=O)CC1
InChIInChI=1S/C34H58O3/c1-3-5-23-36-30-11-7-26(8-12-30)28-15-19-33(20-16-28)25-34(32(33)35)21-17-29(18-22-34)27-9-13-31(14-10-27)37-24-6-4-2/h26-31H,3-25H2,1-2H3
InChIKeyMIJDPENNAYBYIS-UHFFFAOYSA-N
MW514.84 g/mol
LogP9.06
Rot. Bonds10

About 3,11-bis(4-butoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one

3,11-bis(4-butoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one (PubChem CID 18633480) has the molecular formula C34H58O3 and a molecular weight of 514.84 g/mol. Its IUPAC name is 3,11-bis(4-butoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one.

Molecular Properties

Compound Name3,11-bis(4-butoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one
PubChem CID18633480
Molecular FormulaC34H58O3
Molecular Weight514.84 g/mol
Exact Mass514.44
IUPAC Name3,11-bis(4-butoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one
SMILESCCCCOC1CCC(C2CCC3(CC2)CC2(CCC(C4CCC(OCCCC)CC4)CC2)C3=O)CC1
InChIInChI=1S/C34H58O3/c1-3-5-23-36-30-11-7-26(8-12-30)28-15-19-33(20-16-28)25-34(32(33)35)21-17-29(18-22-34)27-9-13-31(14-10-27)37-24-6-4-2/h26-31H,3-25H2,1-2H3
InChIKeyMIJDPENNAYBYIS-UHFFFAOYSA-N
XLogP9.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.84
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,11-bis(4-butoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one?
The IUPAC name of 3,11-bis(4-butoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one (CID 18633480) is 3,11-bis(4-butoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one.
What is the SMILES notation for 3,11-bis(4-butoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one?
The canonical SMILES for 3,11-bis(4-butoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one is CCCCOC1CCC(C2CCC3(CC2)CC2(CCC(C4CCC(OCCCC)CC4)CC2)C3=O)CC1.
What is the InChIKey of 3,11-bis(4-butoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one?
The InChIKey is MIJDPENNAYBYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H58O3/c1-3-5-23-36-30-11-7-26(8-12-30)28-15-19-33(20-16-28)25-34(32(33)35)21-17-29(18-22-34)27-9-13-31(14-10-27)37-24-6-4-2/h26-31H,3-25H2,1-2H3.
What are the key properties of 3,11-bis(4-butoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one?
3,11-bis(4-butoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one has a molecular weight of 514.84 g/mol, XLogP of 9.06, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,11-bis(4-butoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one is sourced from PubChem (CID 18633480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).