[2-methyl-2-(4-methylpent-3-enyl)cyclopropyl]methyl phosphono hydrogen phosphate

C11H22O7P2 — CID 3082570

IUPAC[2-methyl-2-(4-methylpent-3-enyl)cyclopropyl]methyl phosphono hydrogen phosphate
SMILESCC(C)=CCCC1(C)CC1COP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C11H22O7P2/c1-9(2)5-4-6-11(3)7-10(11)8-17-20(15,16)18-19(12,13)14/h5,10H,4,6-8H2,1-3H3,(H,15,16)(H2,12,13,14)
InChIKeyQEONFRSBRCWSGB-UHFFFAOYSA-N
MW328.24 g/mol
LogP2.99
Rot. Bonds8

About [2-methyl-2-(4-methylpent-3-enyl)cyclopropyl]methyl phosphono hydrogen phosphate

[2-methyl-2-(4-methylpent-3-enyl)cyclopropyl]methyl phosphono hydrogen phosphate (PubChem CID 3082570) has the molecular formula C11H22O7P2 and a molecular weight of 328.24 g/mol. Its IUPAC name is [2-methyl-2-(4-methylpent-3-enyl)cyclopropyl]methyl phosphono hydrogen phosphate.

Molecular Properties

Compound Name[2-methyl-2-(4-methylpent-3-enyl)cyclopropyl]methyl phosphono hydrogen phosphate
PubChem CID3082570
Molecular FormulaC11H22O7P2
Molecular Weight328.24 g/mol
Exact Mass328.08
IUPAC Name[2-methyl-2-(4-methylpent-3-enyl)cyclopropyl]methyl phosphono hydrogen phosphate
SMILESCC(C)=CCCC1(C)CC1COP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C11H22O7P2/c1-9(2)5-4-6-11(3)7-10(11)8-17-20(15,16)18-19(12,13)14/h5,10H,4,6-8H2,1-3H3,(H,15,16)(H2,12,13,14)
InChIKeyQEONFRSBRCWSGB-UHFFFAOYSA-N
XLogP2.99
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.24
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-2-(4-methylpent-3-enyl)cyclopropyl]methyl phosphono hydrogen phosphate?
The IUPAC name of [2-methyl-2-(4-methylpent-3-enyl)cyclopropyl]methyl phosphono hydrogen phosphate (CID 3082570) is [2-methyl-2-(4-methylpent-3-enyl)cyclopropyl]methyl phosphono hydrogen phosphate.
What is the SMILES notation for [2-methyl-2-(4-methylpent-3-enyl)cyclopropyl]methyl phosphono hydrogen phosphate?
The canonical SMILES for [2-methyl-2-(4-methylpent-3-enyl)cyclopropyl]methyl phosphono hydrogen phosphate is CC(C)=CCCC1(C)CC1COP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [2-methyl-2-(4-methylpent-3-enyl)cyclopropyl]methyl phosphono hydrogen phosphate?
The InChIKey is QEONFRSBRCWSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O7P2/c1-9(2)5-4-6-11(3)7-10(11)8-17-20(15,16)18-19(12,13)14/h5,10H,4,6-8H2,1-3H3,(H,15,16)(H2,12,13,14).
What are the key properties of [2-methyl-2-(4-methylpent-3-enyl)cyclopropyl]methyl phosphono hydrogen phosphate?
[2-methyl-2-(4-methylpent-3-enyl)cyclopropyl]methyl phosphono hydrogen phosphate has a molecular weight of 328.24 g/mol, XLogP of 2.99, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-2-(4-methylpent-3-enyl)cyclopropyl]methyl phosphono hydrogen phosphate is sourced from PubChem (CID 3082570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).