4-[1,5-bis(chloromethyl)cyclohexa-2,4-dien-1-yl]butyl-dibutylphosphane

C20H35Cl2P — CID 152580482

IUPAC4-[1,5-bis(chloromethyl)cyclohexa-2,4-dien-1-yl]butyl-dibutylphosphane
SMILESCCCCP(CCCC)CCCCC1(CCl)C=CC=C(CCl)C1
InChIInChI=1S/C20H35Cl2P/c1-3-5-13-23(14-6-4-2)15-8-7-11-20(18-22)12-9-10-19(16-20)17-21/h9-10,12H,3-8,11,13-18H2,1-2H3
InChIKeyYTJCQKYYUXSDPH-UHFFFAOYSA-N
MW377.38 g/mol
LogP7.59
Rot. Bonds13

About 4-[1,5-bis(chloromethyl)cyclohexa-2,4-dien-1-yl]butyl-dibutylphosphane

4-[1,5-bis(chloromethyl)cyclohexa-2,4-dien-1-yl]butyl-dibutylphosphane (PubChem CID 152580482) has the molecular formula C20H35Cl2P and a molecular weight of 377.38 g/mol. Its IUPAC name is 4-[1,5-bis(chloromethyl)cyclohexa-2,4-dien-1-yl]butyl-dibutylphosphane.

Molecular Properties

Compound Name4-[1,5-bis(chloromethyl)cyclohexa-2,4-dien-1-yl]butyl-dibutylphosphane
PubChem CID152580482
Molecular FormulaC20H35Cl2P
Molecular Weight377.38 g/mol
Exact Mass376.19
IUPAC Name4-[1,5-bis(chloromethyl)cyclohexa-2,4-dien-1-yl]butyl-dibutylphosphane
SMILESCCCCP(CCCC)CCCCC1(CCl)C=CC=C(CCl)C1
InChIInChI=1S/C20H35Cl2P/c1-3-5-13-23(14-6-4-2)15-8-7-11-20(18-22)12-9-10-19(16-20)17-21/h9-10,12H,3-8,11,13-18H2,1-2H3
InChIKeyYTJCQKYYUXSDPH-UHFFFAOYSA-N
XLogP7.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.38
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

nickel(2+);tributylphosphane
CID 161451777
butyl-pentyl-propylphosphane
CID 171559250
dibutyl(5-dibutylphosphanylpentyl)phosphane
CID 90109453
5-(chloromethyl)-1-methoxycyclohexa-2,4-dien-1-amine
CID 150804324
dibutyl(decyl)phosphane
CID 171559269
dibutyl(tetradecyl)phosphane
CID 118319275
nickel;bis(tributylphosphane)
CID 50940317
gold;tributylphosphane
CID 88800341
tripentylphosphane
CID 2784073
azane;tributylphosphane
CID 87538509
ruthenium;tetrakis(tributylphosphane)
CID 137286049
chloroform;tributylphosphane
CID 87403775

Frequently Asked Questions

What is the IUPAC name of 4-[1,5-bis(chloromethyl)cyclohexa-2,4-dien-1-yl]butyl-dibutylphosphane?
The IUPAC name of 4-[1,5-bis(chloromethyl)cyclohexa-2,4-dien-1-yl]butyl-dibutylphosphane (CID 152580482) is 4-[1,5-bis(chloromethyl)cyclohexa-2,4-dien-1-yl]butyl-dibutylphosphane.
What is the SMILES notation for 4-[1,5-bis(chloromethyl)cyclohexa-2,4-dien-1-yl]butyl-dibutylphosphane?
The canonical SMILES for 4-[1,5-bis(chloromethyl)cyclohexa-2,4-dien-1-yl]butyl-dibutylphosphane is CCCCP(CCCC)CCCCC1(CCl)C=CC=C(CCl)C1.
What is the InChIKey of 4-[1,5-bis(chloromethyl)cyclohexa-2,4-dien-1-yl]butyl-dibutylphosphane?
The InChIKey is YTJCQKYYUXSDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35Cl2P/c1-3-5-13-23(14-6-4-2)15-8-7-11-20(18-22)12-9-10-19(16-20)17-21/h9-10,12H,3-8,11,13-18H2,1-2H3.
What are the key properties of 4-[1,5-bis(chloromethyl)cyclohexa-2,4-dien-1-yl]butyl-dibutylphosphane?
4-[1,5-bis(chloromethyl)cyclohexa-2,4-dien-1-yl]butyl-dibutylphosphane has a molecular weight of 377.38 g/mol, XLogP of 7.59, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,5-bis(chloromethyl)cyclohexa-2,4-dien-1-yl]butyl-dibutylphosphane is sourced from PubChem (CID 152580482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).