[(1R)-1-[hydroxy(pent-4-enyl)phosphoryl]undecyl]phosphonic acid

C16H34O5P2 — CID 129390512

IUPAC[(1R)-1-[hydroxy(pent-4-enyl)phosphoryl]undecyl]phosphonic acid
SMILESC=CCCCP(=O)(O)[C@@H](CCCCCCCCCC)P(=O)(O)O
InChIInChI=1S/C16H34O5P2/c1-3-5-7-8-9-10-11-12-14-16(23(19,20)21)22(17,18)15-13-6-4-2/h4,16H,2-3,5-15H2,1H3,(H,17,18)(H2,19,20,21)/t16-/m1/s1
InChIKeyDVWUAIHOPXPRIR-MRXNPFEDSA-N
MW368.39 g/mol
LogP5.26
Rot. Bonds15

About [(1R)-1-[hydroxy(pent-4-enyl)phosphoryl]undecyl]phosphonic acid

[(1R)-1-[hydroxy(pent-4-enyl)phosphoryl]undecyl]phosphonic acid (PubChem CID 129390512) has the molecular formula C16H34O5P2 and a molecular weight of 368.39 g/mol. Its IUPAC name is [(1R)-1-[hydroxy(pent-4-enyl)phosphoryl]undecyl]phosphonic acid.

Molecular Properties

Compound Name[(1R)-1-[hydroxy(pent-4-enyl)phosphoryl]undecyl]phosphonic acid
PubChem CID129390512
Molecular FormulaC16H34O5P2
Molecular Weight368.39 g/mol
Exact Mass368.19
IUPAC Name[(1R)-1-[hydroxy(pent-4-enyl)phosphoryl]undecyl]phosphonic acid
SMILESC=CCCCP(=O)(O)[C@@H](CCCCCCCCCC)P(=O)(O)O
InChIInChI=1S/C16H34O5P2/c1-3-5-7-8-9-10-11-12-14-16(23(19,20)21)22(17,18)15-13-6-4-2/h4,16H,2-3,5-15H2,1H3,(H,17,18)(H2,19,20,21)/t16-/m1/s1
InChIKeyDVWUAIHOPXPRIR-MRXNPFEDSA-N
XLogP5.26
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.39
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-phosphonododecylphosphonic acid
CID 6454178
1-phosphonoicosylphosphonic acid
CID 139609780
1-[hydroxy(methyl)phosphoryl]undecylphosphonic acid
CID 21054126
hexadec-1-ene;phosphoric acid
CID 172734744
12-pentyltricosa-1,22-diene
CID 102409743
7-pentyltridec-1-ene
CID 123620244
26-heptadecylnonapentacont-1-ene
CID 123445046
1-[hydroxy(undecan-2-yl)phosphoryl]hexylphosphonic acid
CID 91604537
CID 173084033
CID 173084033
9-butyltetracosane;icosane;oct-1-ene
CID 159857155
6-ethyltridec-1-ene
CID 174048481
nonadec-18-en-7-ol
CID 54362965

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[hydroxy(pent-4-enyl)phosphoryl]undecyl]phosphonic acid?
The IUPAC name of [(1R)-1-[hydroxy(pent-4-enyl)phosphoryl]undecyl]phosphonic acid (CID 129390512) is [(1R)-1-[hydroxy(pent-4-enyl)phosphoryl]undecyl]phosphonic acid.
What is the SMILES notation for [(1R)-1-[hydroxy(pent-4-enyl)phosphoryl]undecyl]phosphonic acid?
The canonical SMILES for [(1R)-1-[hydroxy(pent-4-enyl)phosphoryl]undecyl]phosphonic acid is C=CCCCP(=O)(O)[C@@H](CCCCCCCCCC)P(=O)(O)O.
What is the InChIKey of [(1R)-1-[hydroxy(pent-4-enyl)phosphoryl]undecyl]phosphonic acid?
The InChIKey is DVWUAIHOPXPRIR-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H34O5P2/c1-3-5-7-8-9-10-11-12-14-16(23(19,20)21)22(17,18)15-13-6-4-2/h4,16H,2-3,5-15H2,1H3,(H,17,18)(H2,19,20,21)/t16-/m1/s1.
What are the key properties of [(1R)-1-[hydroxy(pent-4-enyl)phosphoryl]undecyl]phosphonic acid?
[(1R)-1-[hydroxy(pent-4-enyl)phosphoryl]undecyl]phosphonic acid has a molecular weight of 368.39 g/mol, XLogP of 5.26, 15 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[hydroxy(pent-4-enyl)phosphoryl]undecyl]phosphonic acid is sourced from PubChem (CID 129390512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).