ethoxyethane;bis(3-ethoxyprop-1-ene);2-methylpropane;naphthalene;propane

C44H72O3 — CID 159120641

IUPACethoxyethane;bis(3-ethoxyprop-1-ene);2-methylpropane;naphthalene;propane
SMILESC=CCOCC.C=CCOCC.CC(C)C.CCC.CCC.CCOCC.c1ccc2ccccc2c1.c1ccc2ccccc2c1
InChIInChI=1S/2C10H8.2C5H10O.C4H10O.C4H10.2C3H8/c2*1-2-6-10-8-4-3-7-9(10)5-1;2*1-3-5-6-4-2;1-3-5-4-2;1-4(2)3;2*1-3-2/h2*1-8H;2*3H,1,4-5H2,2H3;3-4H2,1-2H3;4H,1-3H3;2*3H2,1-2H3
InChIKeyKFQOZLYCQUGCJW-UHFFFAOYSA-N
MW649.06 g/mol
LogP13.64
Rot. Bonds8

About ethoxyethane;bis(3-ethoxyprop-1-ene);2-methylpropane;naphthalene;propane

ethoxyethane;bis(3-ethoxyprop-1-ene);2-methylpropane;naphthalene;propane (PubChem CID 159120641) has the molecular formula C44H72O3 and a molecular weight of 649.06 g/mol. Its IUPAC name is ethoxyethane;bis(3-ethoxyprop-1-ene);2-methylpropane;naphthalene;propane.

Molecular Properties

Compound Nameethoxyethane;bis(3-ethoxyprop-1-ene);2-methylpropane;naphthalene;propane
PubChem CID159120641
Molecular FormulaC44H72O3
Molecular Weight649.06 g/mol
Exact Mass648.55
IUPAC Nameethoxyethane;bis(3-ethoxyprop-1-ene);2-methylpropane;naphthalene;propane
SMILESC=CCOCC.C=CCOCC.CC(C)C.CCC.CCC.CCOCC.c1ccc2ccccc2c1.c1ccc2ccccc2c1
InChIInChI=1S/2C10H8.2C5H10O.C4H10O.C4H10.2C3H8/c2*1-2-6-10-8-4-3-7-9(10)5-1;2*1-3-5-6-4-2;1-3-5-4-2;1-4(2)3;2*1-3-2/h2*1-8H;2*3H,1,4-5H2,2H3;3-4H2,1-2H3;4H,1-3H3;2*3H2,1-2H3
InChIKeyKFQOZLYCQUGCJW-UHFFFAOYSA-N
XLogP13.64
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.06
LogP ≤ 513.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 157265170
CID 157265170
ethoxyethane;phenanthrene
CID 174652079
1,1'-biphenyl;ethene;ethoxyethane
CID 155168221
(7E,13E,24E,30E)-7,13,24,30-tetrakis(2-ethoxyethylidene)-6,14,23,31-tetrazaheptacyclo[30.2.2.22,5.215,18.219,22.18,12.125,29]tetratetraconta-1(35),2(44),3,5(43),8(42),9,11,15,17,19(39),20,22(38),25,27,29(37),32(36),33,40-octadecaene
CID 177443860
ethane;naphthalene;propane
CID 158972865
ethoxyethane;1-prop-2-enyl-2-(2-prop-2-enylphenoxy)benzene
CID 154957356
anthracene;2-methylpropane
CID 142471530
benzene;ethane;bis(2-methylpropane);naphthalene
CID 159562136
naphthalene;prop-1-ene
CID 22255850
ethoxyethane;2-ethoxynaphthalene
CID 118982387
ethoxyethane;prop-2-enyl 2-hydroxybenzoate
CID 68931624
benzene;ethane;tris(3-ethoxyprop-1-ene);methoxymethane;prop-2-en-1-ol;1-prop-2-enoxypropane;toluene
CID 159021581

Frequently Asked Questions

What is the IUPAC name of ethoxyethane;bis(3-ethoxyprop-1-ene);2-methylpropane;naphthalene;propane?
The IUPAC name of ethoxyethane;bis(3-ethoxyprop-1-ene);2-methylpropane;naphthalene;propane (CID 159120641) is ethoxyethane;bis(3-ethoxyprop-1-ene);2-methylpropane;naphthalene;propane.
What is the SMILES notation for ethoxyethane;bis(3-ethoxyprop-1-ene);2-methylpropane;naphthalene;propane?
The canonical SMILES for ethoxyethane;bis(3-ethoxyprop-1-ene);2-methylpropane;naphthalene;propane is C=CCOCC.C=CCOCC.CC(C)C.CCC.CCC.CCOCC.c1ccc2ccccc2c1.c1ccc2ccccc2c1.
What is the InChIKey of ethoxyethane;bis(3-ethoxyprop-1-ene);2-methylpropane;naphthalene;propane?
The InChIKey is KFQOZLYCQUGCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H8.2C5H10O.C4H10O.C4H10.2C3H8/c2*1-2-6-10-8-4-3-7-9(10)5-1;2*1-3-5-6-4-2;1-3-5-4-2;1-4(2)3;2*1-3-2/h2*1-8H;2*3H,1,4-5H2,2H3;3-4H2,1-2H3;4H,1-3H3;2*3H2,1-2H3.
What are the key properties of ethoxyethane;bis(3-ethoxyprop-1-ene);2-methylpropane;naphthalene;propane?
ethoxyethane;bis(3-ethoxyprop-1-ene);2-methylpropane;naphthalene;propane has a molecular weight of 649.06 g/mol, XLogP of 13.64, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxyethane;bis(3-ethoxyprop-1-ene);2-methylpropane;naphthalene;propane is sourced from PubChem (CID 159120641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).