cyclohexane;2-cyclohexylethyl acetate;cyclopentadecanone;tetradecane

C45H88O3 — CID 174845633

IUPACcyclohexane;2-cyclohexylethyl acetate;cyclopentadecanone;tetradecane
SMILESC1CCCCC1.CC(=O)OCCC1CCCCC1.CCCCCCCCCCCCCC.O=C1CCCCCCCCCCCCCC1
InChIInChI=1S/C15H28O.C14H30.C10H18O2.C6H12/c16-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-15;1-3-5-7-9-11-13-14-12-10-8-6-4-2;1-9(11)12-8-7-10-5-3-2-4-6-10;1-2-4-6-5-3-1/h1-14H2;3-14H2,1-2H3;10H,2-8H2,1H3;1-6H2
InChIKeyUEJBZAJDGFXMOB-UHFFFAOYSA-N
MW677.20 g/mol
LogP15.60
Rot. Bonds14

About cyclohexane;2-cyclohexylethyl acetate;cyclopentadecanone;tetradecane

cyclohexane;2-cyclohexylethyl acetate;cyclopentadecanone;tetradecane (PubChem CID 174845633) has the molecular formula C45H88O3 and a molecular weight of 677.20 g/mol. Its IUPAC name is cyclohexane;2-cyclohexylethyl acetate;cyclopentadecanone;tetradecane.

Molecular Properties

Compound Namecyclohexane;2-cyclohexylethyl acetate;cyclopentadecanone;tetradecane
PubChem CID174845633
Molecular FormulaC45H88O3
Molecular Weight677.20 g/mol
Exact Mass676.67
IUPAC Namecyclohexane;2-cyclohexylethyl acetate;cyclopentadecanone;tetradecane
SMILESC1CCCCC1.CC(=O)OCCC1CCCCC1.CCCCCCCCCCCCCC.O=C1CCCCCCCCCCCCCC1
InChIInChI=1S/C15H28O.C14H30.C10H18O2.C6H12/c16-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-15;1-3-5-7-9-11-13-14-12-10-8-6-4-2;1-9(11)12-8-7-10-5-3-2-4-6-10;1-2-4-6-5-3-1/h1-14H2;3-14H2,1-2H3;10H,2-8H2,1H3;1-6H2
InChIKeyUEJBZAJDGFXMOB-UHFFFAOYSA-N
XLogP15.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.20
LogP ≤ 515.60
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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Related Compounds

6-decylcyclododecan-1-one
CID 21490531
ethyl acetate;hexylcyclohexane
CID 23285784
heptylcyclohexane;propan-2-one
CID 143570854
3-O-(2-cyclohexylethyl) 1-O-hexyl benzene-1,3-dicarboxylate
CID 91724487
cyclopentanone;heptane
CID 20975482
2-[(1S)-2-oxocyclohexyl]ethyl acetate
CID 20637814
CID 162323537
CID 162323537
azane;tetradecyl acetate
CID 87432458
alumane;hexyl acetate
CID 174832794
3-octoxypropyl acetate
CID 21272964
2-(2-decoxyethoxy)ethyl acetate
CID 526732
2-(3-oxocyclobutyl)ethyl acetate
CID 72736668

Frequently Asked Questions

What is the IUPAC name of cyclohexane;2-cyclohexylethyl acetate;cyclopentadecanone;tetradecane?
The IUPAC name of cyclohexane;2-cyclohexylethyl acetate;cyclopentadecanone;tetradecane (CID 174845633) is cyclohexane;2-cyclohexylethyl acetate;cyclopentadecanone;tetradecane.
What is the SMILES notation for cyclohexane;2-cyclohexylethyl acetate;cyclopentadecanone;tetradecane?
The canonical SMILES for cyclohexane;2-cyclohexylethyl acetate;cyclopentadecanone;tetradecane is C1CCCCC1.CC(=O)OCCC1CCCCC1.CCCCCCCCCCCCCC.O=C1CCCCCCCCCCCCCC1.
What is the InChIKey of cyclohexane;2-cyclohexylethyl acetate;cyclopentadecanone;tetradecane?
The InChIKey is UEJBZAJDGFXMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O.C14H30.C10H18O2.C6H12/c16-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-15;1-3-5-7-9-11-13-14-12-10-8-6-4-2;1-9(11)12-8-7-10-5-3-2-4-6-10;1-2-4-6-5-3-1/h1-14H2;3-14H2,1-2H3;10H,2-8H2,1H3;1-6H2.
What are the key properties of cyclohexane;2-cyclohexylethyl acetate;cyclopentadecanone;tetradecane?
cyclohexane;2-cyclohexylethyl acetate;cyclopentadecanone;tetradecane has a molecular weight of 677.20 g/mol, XLogP of 15.60, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane;2-cyclohexylethyl acetate;cyclopentadecanone;tetradecane is sourced from PubChem (CID 174845633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).