[(E)-3-methyl-6-phenylmethoxyhex-2-enyl] phosphono hydrogen phosphate

C14H22O8P2 — CID 5473029

IUPAC[(E)-3-methyl-6-phenylmethoxyhex-2-enyl] phosphono hydrogen phosphate
SMILESC/C(=C\COP(=O)(O)OP(=O)(O)O)CCCOCc1ccccc1
InChIInChI=1S/C14H22O8P2/c1-13(9-11-21-24(18,19)22-23(15,16)17)6-5-10-20-12-14-7-3-2-4-8-14/h2-4,7-9H,5-6,10-12H2,1H3,(H,18,19)(H2,15,16,17)/b13-9+
InChIKeyBVUDEDUWOUOVQN-UKTHLTGXSA-N
MW380.27 g/mol
LogP3.16
Rot. Bonds11

About [(E)-3-methyl-6-phenylmethoxyhex-2-enyl] phosphono hydrogen phosphate

[(E)-3-methyl-6-phenylmethoxyhex-2-enyl] phosphono hydrogen phosphate (PubChem CID 5473029) has the molecular formula C14H22O8P2 and a molecular weight of 380.27 g/mol. Its IUPAC name is [(E)-3-methyl-6-phenylmethoxyhex-2-enyl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[(E)-3-methyl-6-phenylmethoxyhex-2-enyl] phosphono hydrogen phosphate
PubChem CID5473029
Molecular FormulaC14H22O8P2
Molecular Weight380.27 g/mol
Exact Mass380.08
IUPAC Name[(E)-3-methyl-6-phenylmethoxyhex-2-enyl] phosphono hydrogen phosphate
SMILESC/C(=C\COP(=O)(O)OP(=O)(O)O)CCCOCc1ccccc1
InChIInChI=1S/C14H22O8P2/c1-13(9-11-21-24(18,19)22-23(15,16)17)6-5-10-20-12-14-7-3-2-4-8-14/h2-4,7-9H,5-6,10-12H2,1H3,(H,18,19)(H2,15,16,17)/b13-9+
InChIKeyBVUDEDUWOUOVQN-UKTHLTGXSA-N
XLogP3.16
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.27
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

Crotoxyphos
CID 5371578
Benzyl ethyl ether
CID 10873
Benzyl butyl ether
CID 61134
Dibenzyl phosphate
CID 74189
Benzyl octyl ether
CID 347508
Isoamyl benzyl ether
CID 31227
Diethyl (hydroxy(phenyl)methyl)phosphonate
CID 238674
Benzyl diethyl phosphite
CID 76006
({[({4-[(1E)-2,6-dimethylhepta-1,5-dien-1-yl]phenyl}methoxy)methyl](hydroxy)phosphoryl}methyl)phosphonic acid
CID 44370656
[(2-Methoxyethoxy)methyl]benzene
CID 35855
(Propoxymethyl)benzene
CID 70303
Benzyl tert-butyl ether
CID 561155

Frequently Asked Questions

What is the IUPAC name of [(E)-3-methyl-6-phenylmethoxyhex-2-enyl] phosphono hydrogen phosphate?
The IUPAC name of [(E)-3-methyl-6-phenylmethoxyhex-2-enyl] phosphono hydrogen phosphate (CID 5473029) is [(E)-3-methyl-6-phenylmethoxyhex-2-enyl] phosphono hydrogen phosphate.
What is the SMILES notation for [(E)-3-methyl-6-phenylmethoxyhex-2-enyl] phosphono hydrogen phosphate?
The canonical SMILES for [(E)-3-methyl-6-phenylmethoxyhex-2-enyl] phosphono hydrogen phosphate is C/C(=C\COP(=O)(O)OP(=O)(O)O)CCCOCc1ccccc1.
What is the InChIKey of [(E)-3-methyl-6-phenylmethoxyhex-2-enyl] phosphono hydrogen phosphate?
The InChIKey is BVUDEDUWOUOVQN-UKTHLTGXSA-N. The full InChI is InChI=1S/C14H22O8P2/c1-13(9-11-21-24(18,19)22-23(15,16)17)6-5-10-20-12-14-7-3-2-4-8-14/h2-4,7-9H,5-6,10-12H2,1H3,(H,18,19)(H2,15,16,17)/b13-9+.
What are the key properties of [(E)-3-methyl-6-phenylmethoxyhex-2-enyl] phosphono hydrogen phosphate?
[(E)-3-methyl-6-phenylmethoxyhex-2-enyl] phosphono hydrogen phosphate has a molecular weight of 380.27 g/mol, XLogP of 3.16, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-methyl-6-phenylmethoxyhex-2-enyl] phosphono hydrogen phosphate is sourced from PubChem (CID 5473029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).