(4-ethylcyclohexyl)methanol;4-ethyl-1,3-dioxolan-2-one;heptan-1-ol;pentan-1-ol;1-propoxybutane;2-propoxyethanol

C38H82O9 — CID 159428905

IUPAC(4-ethylcyclohexyl)methanol;4-ethyl-1,3-dioxolan-2-one;heptan-1-ol;pentan-1-ol;1-propoxybutane;2-propoxyethanol
SMILESCCC1CCC(CO)CC1.CCC1COC(=O)O1.CCCCCCCO.CCCCCO.CCCCOCCC.CCCOCCO
InChIInChI=1S/C9H18O.2C7H16O.C5H8O3.C5H12O2.C5H12O/c1-2-8-3-5-9(7-10)6-4-8;1-3-5-7-8-6-4-2;1-2-3-4-5-6-7-8;1-2-4-3-7-5(6)8-4;1-2-4-7-5-3-6;1-2-3-4-5-6/h8-10H,2-7H2,1H3;3-7H2,1-2H3;8H,2-7H2,1H3;4H,2-3H2,1H3;6H,2-5H2,1H3;6H,2-5H2,1H3
InChIKeyLQSQJCHHCWACTG-UHFFFAOYSA-N
MW683.06 g/mol
LogP8.86
Rot. Bonds20

About (4-ethylcyclohexyl)methanol;4-ethyl-1,3-dioxolan-2-one;heptan-1-ol;pentan-1-ol;1-propoxybutane;2-propoxyethanol

(4-ethylcyclohexyl)methanol;4-ethyl-1,3-dioxolan-2-one;heptan-1-ol;pentan-1-ol;1-propoxybutane;2-propoxyethanol (PubChem CID 159428905) has the molecular formula C38H82O9 and a molecular weight of 683.06 g/mol. Its IUPAC name is (4-ethylcyclohexyl)methanol;4-ethyl-1,3-dioxolan-2-one;heptan-1-ol;pentan-1-ol;1-propoxybutane;2-propoxyethanol.

Molecular Properties

Compound Name(4-ethylcyclohexyl)methanol;4-ethyl-1,3-dioxolan-2-one;heptan-1-ol;pentan-1-ol;1-propoxybutane;2-propoxyethanol
PubChem CID159428905
Molecular FormulaC38H82O9
Molecular Weight683.06 g/mol
Exact Mass682.60
IUPAC Name(4-ethylcyclohexyl)methanol;4-ethyl-1,3-dioxolan-2-one;heptan-1-ol;pentan-1-ol;1-propoxybutane;2-propoxyethanol
SMILESCCC1CCC(CO)CC1.CCC1COC(=O)O1.CCCCCCCO.CCCCCO.CCCCOCCC.CCCOCCO
InChIInChI=1S/C9H18O.2C7H16O.C5H8O3.C5H12O2.C5H12O/c1-2-8-3-5-9(7-10)6-4-8;1-3-5-7-8-6-4-2;1-2-3-4-5-6-7-8;1-2-4-3-7-5(6)8-4;1-2-4-7-5-3-6;1-2-3-4-5-6/h8-10H,2-7H2,1H3;3-7H2,1-2H3;8H,2-7H2,1H3;4H,2-3H2,1H3;6H,2-5H2,1H3;6H,2-5H2,1H3
InChIKeyLQSQJCHHCWACTG-UHFFFAOYSA-N
XLogP8.86
TPSA134.91 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.06
LogP ≤ 58.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

hexyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate
CID 87125752
(4S)-4-octyl-1,3-dioxolan-2-one
CID 129382353
4-octadecyl-1,3-dioxolan-2-one
CID 139653097
(4R)-4-hexyl-1,3-dioxolan-2-one
CID 15403459
1-butoxybutane;hexadecan-1-ol;octadecan-1-ol
CID 174405744
2-(2-hydroxyethoxy)ethanol;octan-1-ol
CID 155256848
dimethyl carbonate;4-ethyl-1,3-dioxolan-2-one
CID 174821421
2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethanol;1-propoxybutane
CID 175100397
2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol;1-propoxybutane
CID 175351747
2-(2-hydroxyethoxy)ethanol;[4-(hydroxymethyl)cyclohexyl]methanol
CID 18175783
N,N-dimethylformamide;4-ethyl-1,3-dioxolan-2-one
CID 174867976
[(4S)-2-oxo-1,3-dioxolan-4-yl]methyl dodecanoate
CID 10334978

Frequently Asked Questions

What is the IUPAC name of (4-ethylcyclohexyl)methanol;4-ethyl-1,3-dioxolan-2-one;heptan-1-ol;pentan-1-ol;1-propoxybutane;2-propoxyethanol?
The IUPAC name of (4-ethylcyclohexyl)methanol;4-ethyl-1,3-dioxolan-2-one;heptan-1-ol;pentan-1-ol;1-propoxybutane;2-propoxyethanol (CID 159428905) is (4-ethylcyclohexyl)methanol;4-ethyl-1,3-dioxolan-2-one;heptan-1-ol;pentan-1-ol;1-propoxybutane;2-propoxyethanol.
What is the SMILES notation for (4-ethylcyclohexyl)methanol;4-ethyl-1,3-dioxolan-2-one;heptan-1-ol;pentan-1-ol;1-propoxybutane;2-propoxyethanol?
The canonical SMILES for (4-ethylcyclohexyl)methanol;4-ethyl-1,3-dioxolan-2-one;heptan-1-ol;pentan-1-ol;1-propoxybutane;2-propoxyethanol is CCC1CCC(CO)CC1.CCC1COC(=O)O1.CCCCCCCO.CCCCCO.CCCCOCCC.CCCOCCO.
What is the InChIKey of (4-ethylcyclohexyl)methanol;4-ethyl-1,3-dioxolan-2-one;heptan-1-ol;pentan-1-ol;1-propoxybutane;2-propoxyethanol?
The InChIKey is LQSQJCHHCWACTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O.2C7H16O.C5H8O3.C5H12O2.C5H12O/c1-2-8-3-5-9(7-10)6-4-8;1-3-5-7-8-6-4-2;1-2-3-4-5-6-7-8;1-2-4-3-7-5(6)8-4;1-2-4-7-5-3-6;1-2-3-4-5-6/h8-10H,2-7H2,1H3;3-7H2,1-2H3;8H,2-7H2,1H3;4H,2-3H2,1H3;6H,2-5H2,1H3;6H,2-5H2,1H3.
What are the key properties of (4-ethylcyclohexyl)methanol;4-ethyl-1,3-dioxolan-2-one;heptan-1-ol;pentan-1-ol;1-propoxybutane;2-propoxyethanol?
(4-ethylcyclohexyl)methanol;4-ethyl-1,3-dioxolan-2-one;heptan-1-ol;pentan-1-ol;1-propoxybutane;2-propoxyethanol has a molecular weight of 683.06 g/mol, XLogP of 8.86, 20 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylcyclohexyl)methanol;4-ethyl-1,3-dioxolan-2-one;heptan-1-ol;pentan-1-ol;1-propoxybutane;2-propoxyethanol is sourced from PubChem (CID 159428905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).