ethane;ethyl 4-hydroxy-3-methoxybenzoate;bis(4-hydroxy-3-methoxybenzaldehyde);methane;methyl 4-hydroxy-3-methoxybenzoate;propane

C42H60O14 — CID 159042504

IUPACethane;ethyl 4-hydroxy-3-methoxybenzoate;bis(4-hydroxy-3-methoxybenzaldehyde);methane;methyl 4-hydroxy-3-methoxybenzoate;propane
SMILESC.C.CC.CCC.CCOC(=O)c1ccc(O)c(OC)c1.COC(=O)c1ccc(O)c(OC)c1.COc1cc(C=O)ccc1O.COc1cc(C=O)ccc1O
InChIInChI=1S/C10H12O4.C9H10O4.2C8H8O3.C3H8.C2H6.2CH4/c1-3-14-10(12)7-4-5-8(11)9(6-7)13-2;1-12-8-5-6(9(11)13-2)3-4-7(8)10;2*1-11-8-4-6(5-9)2-3-7(8)10;1-3-2;1-2;;/h4-6,11H,3H2,1-2H3;3-5,10H,1-2H3;2*2-5,10H,1H3;3H2,1-2H3;1-2H3;2*1H4
InChIKeyJWFYOMXZFJYRGC-UHFFFAOYSA-N
MW788.93 g/mol
LogP8.91
Rot. Bonds9

About ethane;ethyl 4-hydroxy-3-methoxybenzoate;bis(4-hydroxy-3-methoxybenzaldehyde);methane;methyl 4-hydroxy-3-methoxybenzoate;propane

ethane;ethyl 4-hydroxy-3-methoxybenzoate;bis(4-hydroxy-3-methoxybenzaldehyde);methane;methyl 4-hydroxy-3-methoxybenzoate;propane (PubChem CID 159042504) has the molecular formula C42H60O14 and a molecular weight of 788.93 g/mol. Its IUPAC name is ethane;ethyl 4-hydroxy-3-methoxybenzoate;bis(4-hydroxy-3-methoxybenzaldehyde);methane;methyl 4-hydroxy-3-methoxybenzoate;propane.

Molecular Properties

Compound Nameethane;ethyl 4-hydroxy-3-methoxybenzoate;bis(4-hydroxy-3-methoxybenzaldehyde);methane;methyl 4-hydroxy-3-methoxybenzoate;propane
PubChem CID159042504
Molecular FormulaC42H60O14
Molecular Weight788.93 g/mol
Exact Mass788.40
IUPAC Nameethane;ethyl 4-hydroxy-3-methoxybenzoate;bis(4-hydroxy-3-methoxybenzaldehyde);methane;methyl 4-hydroxy-3-methoxybenzoate;propane
SMILESC.C.CC.CCC.CCOC(=O)c1ccc(O)c(OC)c1.COC(=O)c1ccc(O)c(OC)c1.COc1cc(C=O)ccc1O.COc1cc(C=O)ccc1O
InChIInChI=1S/C10H12O4.C9H10O4.2C8H8O3.C3H8.C2H6.2CH4/c1-3-14-10(12)7-4-5-8(11)9(6-7)13-2;1-12-8-5-6(9(11)13-2)3-4-7(8)10;2*1-11-8-4-6(5-9)2-3-7(8)10;1-3-2;1-2;;/h4-6,11H,3H2,1-2H3;3-5,10H,1-2H3;2*2-5,10H,1H3;3H2,1-2H3;1-2H3;2*1H4
InChIKeyJWFYOMXZFJYRGC-UHFFFAOYSA-N
XLogP8.91
TPSA204.58 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500788.93
LogP ≤ 58.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze ethane;ethyl 4-hydroxy-3-methoxybenzoate;bis(4-hydroxy-3-methoxybenzaldehyde);methane;methyl 4-hydroxy-3-methoxybenzoate;propane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethanol;ethyl 4-hydroxy-3-methoxybenzoate;4-hydroxy-3-methoxybenzoic acid
CID 162180996
CID 130345281
CID 130345281
ethyl 3-(3-formylphenoxy)-4-methoxybenzoate
CID 132822056
4-ethoxyaniline;4-hydroxy-3-methoxybenzaldehyde;propanoic acid
CID 88605667
3,4-dimethoxybenzaldehyde;4-hydroxy-3-methoxybenzaldehyde
CID 174683420
ethyl (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;4-hydroxy-3-methoxybenzaldehyde
CID 163364809
3-(4-hydroxy-3-methoxybenzoyl)oxypropyl 4-hydroxy-3-methoxybenzoate
CID 45376005
4-hydroxy-3-methoxybenzaldehyde;sulfuric acid
CID 174785740
1,2-dimethoxybenzene;4-hydroxy-3-methoxybenzaldehyde
CID 175414068
2-(4-hydroxy-3-methoxybenzoyl)oxyacetic acid
CID 134285063
4-hydroxy-3-methoxybenzaldehyde;2-methylpropanoic acid
CID 53442983
3-ethoxy-4-hydroxybenzaldehyde;formic acid
CID 175904717

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 4-hydroxy-3-methoxybenzoate;bis(4-hydroxy-3-methoxybenzaldehyde);methane;methyl 4-hydroxy-3-methoxybenzoate;propane?
The IUPAC name of ethane;ethyl 4-hydroxy-3-methoxybenzoate;bis(4-hydroxy-3-methoxybenzaldehyde);methane;methyl 4-hydroxy-3-methoxybenzoate;propane (CID 159042504) is ethane;ethyl 4-hydroxy-3-methoxybenzoate;bis(4-hydroxy-3-methoxybenzaldehyde);methane;methyl 4-hydroxy-3-methoxybenzoate;propane.
What is the SMILES notation for ethane;ethyl 4-hydroxy-3-methoxybenzoate;bis(4-hydroxy-3-methoxybenzaldehyde);methane;methyl 4-hydroxy-3-methoxybenzoate;propane?
The canonical SMILES for ethane;ethyl 4-hydroxy-3-methoxybenzoate;bis(4-hydroxy-3-methoxybenzaldehyde);methane;methyl 4-hydroxy-3-methoxybenzoate;propane is C.C.CC.CCC.CCOC(=O)c1ccc(O)c(OC)c1.COC(=O)c1ccc(O)c(OC)c1.COc1cc(C=O)ccc1O.COc1cc(C=O)ccc1O.
What is the InChIKey of ethane;ethyl 4-hydroxy-3-methoxybenzoate;bis(4-hydroxy-3-methoxybenzaldehyde);methane;methyl 4-hydroxy-3-methoxybenzoate;propane?
The InChIKey is JWFYOMXZFJYRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4.C9H10O4.2C8H8O3.C3H8.C2H6.2CH4/c1-3-14-10(12)7-4-5-8(11)9(6-7)13-2;1-12-8-5-6(9(11)13-2)3-4-7(8)10;2*1-11-8-4-6(5-9)2-3-7(8)10;1-3-2;1-2;;/h4-6,11H,3H2,1-2H3;3-5,10H,1-2H3;2*2-5,10H,1H3;3H2,1-2H3;1-2H3;2*1H4.
What are the key properties of ethane;ethyl 4-hydroxy-3-methoxybenzoate;bis(4-hydroxy-3-methoxybenzaldehyde);methane;methyl 4-hydroxy-3-methoxybenzoate;propane?
ethane;ethyl 4-hydroxy-3-methoxybenzoate;bis(4-hydroxy-3-methoxybenzaldehyde);methane;methyl 4-hydroxy-3-methoxybenzoate;propane has a molecular weight of 788.93 g/mol, XLogP of 8.91, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 4-hydroxy-3-methoxybenzoate;bis(4-hydroxy-3-methoxybenzaldehyde);methane;methyl 4-hydroxy-3-methoxybenzoate;propane is sourced from PubChem (CID 159042504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).