1,4-bis(8-methylnonyl)benzene;phosphorous acid

C26H49O3P — CID 175244550

IUPAC1,4-bis(8-methylnonyl)benzene;phosphorous acid
SMILESCC(C)CCCCCCCc1ccc(CCCCCCCC(C)C)cc1.OP(O)O
InChIInChI=1S/C26H46.H3O3P/c1-23(2)15-11-7-5-9-13-17-25-19-21-26(22-20-25)18-14-10-6-8-12-16-24(3)4;1-4(2)3/h19-24H,5-18H2,1-4H3;1-3H
InChIKeySWCNTOKLCQFCPC-UHFFFAOYSA-N
MW440.65 g/mol
LogP7.95
Rot. Bonds16

About 1,4-bis(8-methylnonyl)benzene;phosphorous acid

1,4-bis(8-methylnonyl)benzene;phosphorous acid (PubChem CID 175244550) has the molecular formula C26H49O3P and a molecular weight of 440.65 g/mol. Its IUPAC name is 1,4-bis(8-methylnonyl)benzene;phosphorous acid.

Molecular Properties

Compound Name1,4-bis(8-methylnonyl)benzene;phosphorous acid
PubChem CID175244550
Molecular FormulaC26H49O3P
Molecular Weight440.65 g/mol
Exact Mass440.34
IUPAC Name1,4-bis(8-methylnonyl)benzene;phosphorous acid
SMILESCC(C)CCCCCCCc1ccc(CCCCCCCC(C)C)cc1.OP(O)O
InChIInChI=1S/C26H46.H3O3P/c1-23(2)15-11-7-5-9-13-17-25-19-21-26(22-20-25)18-14-10-6-8-12-16-24(3)4;1-4(2)3/h19-24H,5-18H2,1-4H3;1-3H
InChIKeySWCNTOKLCQFCPC-UHFFFAOYSA-N
XLogP7.95
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.65
LogP ≤ 57.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(8-methylnonyl)-4-pentylbenzene
CID 158864216
1-(6-methylheptyl)-4-pentylbenzene
CID 158425503
1-(6-methylheptyl)-4-(2-methylpropyl)benzene
CID 140836779
4-(6-methylheptyl)benzoic acid
CID 70349425
4-(6,10,14-trimethylpentadecyl)phenol
CID 152684433
4-(7-methyloctyl)benzaldehyde
CID 173431651
4-[4-(4-methylpentyl)phenyl]butan-1-amine
CID 143596731
1-butyl-4-[2-[4-(6-methylheptyl)phenyl]ethynyl]benzene
CID 139767207
1-(6-methylheptyl)-4-[2-(4-octylphenyl)ethynyl]benzene
CID 139767194
2-methyl-4-(6-methylheptyl)phenol
CID 154140199
bis[4-[4-(6-methylheptyl)phenyl]phenyl] carbonate
CID 141037858
5-(9-methyldecyl)-2-[4-(9-methyldecyl)phenyl]pyrimidine
CID 139601485

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(8-methylnonyl)benzene;phosphorous acid?
The IUPAC name of 1,4-bis(8-methylnonyl)benzene;phosphorous acid (CID 175244550) is 1,4-bis(8-methylnonyl)benzene;phosphorous acid.
What is the SMILES notation for 1,4-bis(8-methylnonyl)benzene;phosphorous acid?
The canonical SMILES for 1,4-bis(8-methylnonyl)benzene;phosphorous acid is CC(C)CCCCCCCc1ccc(CCCCCCCC(C)C)cc1.OP(O)O.
What is the InChIKey of 1,4-bis(8-methylnonyl)benzene;phosphorous acid?
The InChIKey is SWCNTOKLCQFCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46.H3O3P/c1-23(2)15-11-7-5-9-13-17-25-19-21-26(22-20-25)18-14-10-6-8-12-16-24(3)4;1-4(2)3/h19-24H,5-18H2,1-4H3;1-3H.
What are the key properties of 1,4-bis(8-methylnonyl)benzene;phosphorous acid?
1,4-bis(8-methylnonyl)benzene;phosphorous acid has a molecular weight of 440.65 g/mol, XLogP of 7.95, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(8-methylnonyl)benzene;phosphorous acid is sourced from PubChem (CID 175244550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).