2-[1-[hydroxy(naphthalen-1-yl)phosphoryl]heptyl]pentanedioic acid

C22H29O6P — CID 19357811

IUPAC2-[1-[hydroxy(naphthalen-1-yl)phosphoryl]heptyl]pentanedioic acid
SMILESCCCCCCC(C(CCC(=O)O)C(=O)O)P(=O)(O)c1cccc2ccccc12
InChIInChI=1S/C22H29O6P/c1-2-3-4-5-12-20(18(22(25)26)14-15-21(23)24)29(27,28)19-13-8-10-16-9-6-7-11-17(16)19/h6-11,13,18,20H,2-5,12,14-15H2,1H3,(H,23,24)(H,25,26)(H,27,28)
InChIKeyLYNIUGOOSVAYEE-UHFFFAOYSA-N
MW420.44 g/mol
LogP4.64
Rot. Bonds12

About 2-[1-[hydroxy(naphthalen-1-yl)phosphoryl]heptyl]pentanedioic acid

2-[1-[hydroxy(naphthalen-1-yl)phosphoryl]heptyl]pentanedioic acid (PubChem CID 19357811) has the molecular formula C22H29O6P and a molecular weight of 420.44 g/mol. Its IUPAC name is 2-[1-[hydroxy(naphthalen-1-yl)phosphoryl]heptyl]pentanedioic acid.

Molecular Properties

Compound Name2-[1-[hydroxy(naphthalen-1-yl)phosphoryl]heptyl]pentanedioic acid
PubChem CID19357811
Molecular FormulaC22H29O6P
Molecular Weight420.44 g/mol
Exact Mass420.17
IUPAC Name2-[1-[hydroxy(naphthalen-1-yl)phosphoryl]heptyl]pentanedioic acid
SMILESCCCCCCC(C(CCC(=O)O)C(=O)O)P(=O)(O)c1cccc2ccccc12
InChIInChI=1S/C22H29O6P/c1-2-3-4-5-12-20(18(22(25)26)14-15-21(23)24)29(27,28)19-13-8-10-16-9-6-7-11-17(16)19/h6-11,13,18,20H,2-5,12,14-15H2,1H3,(H,23,24)(H,25,26)(H,27,28)
InChIKeyLYNIUGOOSVAYEE-UHFFFAOYSA-N
XLogP4.64
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 54.64
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

2-[[hydroxy(naphthalen-1-yl)phosphoryl]-phenylmethyl]pentanedioic acid
CID 19357810
2-[1-[hydroxy-[3-(1H-indol-3-yl)propyl]phosphoryl]heptyl]pentanedioic acid
CID 54469039
4-phenyldodecanoic acid
CID 67722235
3-[hydroxy(naphthalen-2-yl)phosphoryl]-2-phenylnonanoic acid
CID 19357678
2-naphthalen-1-yldodecanoic acid
CID 23333439
4-benzyldodecanoic acid;N-methylmethanamine
CID 138628491
(2S,3S)-2-benzyl-3-decylbutanedioic acid
CID 59112992
(12R)-12-[(2R)-2-methoxy-2-naphthalen-1-ylpropanoyl]oxyoctadecanoic acid
CID 101471350
6-(anthracene-9-carbonyloxy)hexadecanoic acid
CID 100923517
(6R)-6-(anthracene-9-carbonyloxy)octadecanoic acid
CID 102301756
(13R)-13-anthracen-9-yloxyoctadecanoic acid
CID 97050175
5-naphthalen-1-ylheptadecan-2-one
CID 142778100

Frequently Asked Questions

What is the IUPAC name of 2-[1-[hydroxy(naphthalen-1-yl)phosphoryl]heptyl]pentanedioic acid?
The IUPAC name of 2-[1-[hydroxy(naphthalen-1-yl)phosphoryl]heptyl]pentanedioic acid (CID 19357811) is 2-[1-[hydroxy(naphthalen-1-yl)phosphoryl]heptyl]pentanedioic acid.
What is the SMILES notation for 2-[1-[hydroxy(naphthalen-1-yl)phosphoryl]heptyl]pentanedioic acid?
The canonical SMILES for 2-[1-[hydroxy(naphthalen-1-yl)phosphoryl]heptyl]pentanedioic acid is CCCCCCC(C(CCC(=O)O)C(=O)O)P(=O)(O)c1cccc2ccccc12.
What is the InChIKey of 2-[1-[hydroxy(naphthalen-1-yl)phosphoryl]heptyl]pentanedioic acid?
The InChIKey is LYNIUGOOSVAYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29O6P/c1-2-3-4-5-12-20(18(22(25)26)14-15-21(23)24)29(27,28)19-13-8-10-16-9-6-7-11-17(16)19/h6-11,13,18,20H,2-5,12,14-15H2,1H3,(H,23,24)(H,25,26)(H,27,28).
What are the key properties of 2-[1-[hydroxy(naphthalen-1-yl)phosphoryl]heptyl]pentanedioic acid?
2-[1-[hydroxy(naphthalen-1-yl)phosphoryl]heptyl]pentanedioic acid has a molecular weight of 420.44 g/mol, XLogP of 4.64, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[hydroxy(naphthalen-1-yl)phosphoryl]heptyl]pentanedioic acid is sourced from PubChem (CID 19357811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).