4-[but-3-enyl(methyl)phosphoryl]but-1-ene

C9H17OP — CID 135074007

IUPAC4-[but-3-enyl(methyl)phosphoryl]but-1-ene
SMILESC=CCCP(C)(=O)CCC=C
InChIInChI=1S/C9H17OP/c1-4-6-8-11(3,10)9-7-5-2/h4-5H,1-2,6-9H2,3H3
InChIKeyREKMZKMSAHMLPM-UHFFFAOYSA-N
MW172.21 g/mol
LogP3.13
Rot. Bonds6

About 4-[but-3-enyl(methyl)phosphoryl]but-1-ene

4-[but-3-enyl(methyl)phosphoryl]but-1-ene (PubChem CID 135074007) has the molecular formula C9H17OP and a molecular weight of 172.21 g/mol. Its IUPAC name is 4-[but-3-enyl(methyl)phosphoryl]but-1-ene.

Molecular Properties

Compound Name4-[but-3-enyl(methyl)phosphoryl]but-1-ene
PubChem CID135074007
Molecular FormulaC9H17OP
Molecular Weight172.21 g/mol
Exact Mass172.10
IUPAC Name4-[but-3-enyl(methyl)phosphoryl]but-1-ene
SMILESC=CCCP(C)(=O)CCC=C
InChIInChI=1S/C9H17OP/c1-4-6-8-11(3,10)9-7-5-2/h4-5H,1-2,6-9H2,3H3
InChIKeyREKMZKMSAHMLPM-UHFFFAOYSA-N
XLogP3.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.21
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

bis(but-3-enyl)phosphinic acid
CID 10487444
but-3-enyl(methyl)phosphinic acid;hex-5-enyl(methyl)phosphinic acid
CID 159912714
bis(but-3-enyl)-ethyl-sulfanylidene-λ5-phosphane
CID 11481113
[but-3-enyl(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 156661192
hexadec-1-ene;phosphoric acid
CID 172734744
(111C)pent-1-ene
CID 177423582
7-[but-3-enyl(hept-6-en-2-ynoxy)phosphoryl]oxyhept-1-en-5-yne
CID 118644192
ethoxy(hept-6-enyl)phosphinic acid
CID 57098735
ethoxy(undec-10-enyl)phosphinate
CID 71356470
but-3-enoxy(butyl)phosphinic acid
CID 87154754
bis(prop-2-enyl)phosphinic acid;hydrochloride
CID 88719612
hex-5-ene-1,1-diamine;methylphosphonic acid
CID 21397790

Frequently Asked Questions

What is the IUPAC name of 4-[but-3-enyl(methyl)phosphoryl]but-1-ene?
The IUPAC name of 4-[but-3-enyl(methyl)phosphoryl]but-1-ene (CID 135074007) is 4-[but-3-enyl(methyl)phosphoryl]but-1-ene.
What is the SMILES notation for 4-[but-3-enyl(methyl)phosphoryl]but-1-ene?
The canonical SMILES for 4-[but-3-enyl(methyl)phosphoryl]but-1-ene is C=CCCP(C)(=O)CCC=C.
What is the InChIKey of 4-[but-3-enyl(methyl)phosphoryl]but-1-ene?
The InChIKey is REKMZKMSAHMLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17OP/c1-4-6-8-11(3,10)9-7-5-2/h4-5H,1-2,6-9H2,3H3.
What are the key properties of 4-[but-3-enyl(methyl)phosphoryl]but-1-ene?
4-[but-3-enyl(methyl)phosphoryl]but-1-ene has a molecular weight of 172.21 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[but-3-enyl(methyl)phosphoryl]but-1-ene is sourced from PubChem (CID 135074007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).