4-(2-chloroethyl)benzoic acid;dipropylsilane

C15H25ClO2Si — CID 157392216

IUPAC4-(2-chloroethyl)benzoic acid;dipropylsilane
SMILESCCC[SiH2]CCC.O=C(O)c1ccc(CCCl)cc1
InChIInChI=1S/C9H9ClO2.C6H16Si/c10-6-5-7-1-3-8(4-2-7)9(11)12;1-3-5-7-6-4-2/h1-4H,5-6H2,(H,11,12);3-7H2,1-2H3
InChIKeyBMDHRFIKCNLCCF-UHFFFAOYSA-N
MW300.90 g/mol
LogP3.98
Rot. Bonds7

About 4-(2-chloroethyl)benzoic acid;dipropylsilane

4-(2-chloroethyl)benzoic acid;dipropylsilane (PubChem CID 157392216) has the molecular formula C15H25ClO2Si and a molecular weight of 300.90 g/mol. Its IUPAC name is 4-(2-chloroethyl)benzoic acid;dipropylsilane.

Molecular Properties

Compound Name4-(2-chloroethyl)benzoic acid;dipropylsilane
PubChem CID157392216
Molecular FormulaC15H25ClO2Si
Molecular Weight300.90 g/mol
Exact Mass300.13
IUPAC Name4-(2-chloroethyl)benzoic acid;dipropylsilane
SMILESCCC[SiH2]CCC.O=C(O)c1ccc(CCCl)cc1
InChIInChI=1S/C9H9ClO2.C6H16Si/c10-6-5-7-1-3-8(4-2-7)9(11)12;1-3-5-7-6-4-2/h1-4H,5-6H2,(H,11,12);3-7H2,1-2H3
InChIKeyBMDHRFIKCNLCCF-UHFFFAOYSA-N
XLogP3.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.90
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethane;4-propylbenzoic acid
CID 91047964
CID 69445910
CID 69445910
4-butylbenzoic acid;zinc
CID 175174767
4-(4-butylphenyl)benzoic acid;ethane
CID 144633228
4-[(dipropylamino)methyl]benzoic acid;hydrochloride
CID 75531543
4-(2-chloroethyl)benzoate
CID 7019625
(3S,5S)-heptane-3,5-diol;bis(4-propylbenzoic acid)
CID 121293611
(3R,5R)-heptane-3,5-diol;bis(4-propylbenzoic acid)
CID 121293695
4-(4-dodecylphenyl)benzoic acid
CID 3092136
CID 70258691
CID 70258691
4-(2-hydroxyethyl)benzoic acid
CID 506062
4-[9-(4-carboxyphenyl)nonyl]benzoic acid
CID 90051531

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethyl)benzoic acid;dipropylsilane?
The IUPAC name of 4-(2-chloroethyl)benzoic acid;dipropylsilane (CID 157392216) is 4-(2-chloroethyl)benzoic acid;dipropylsilane.
What is the SMILES notation for 4-(2-chloroethyl)benzoic acid;dipropylsilane?
The canonical SMILES for 4-(2-chloroethyl)benzoic acid;dipropylsilane is CCC[SiH2]CCC.O=C(O)c1ccc(CCCl)cc1.
What is the InChIKey of 4-(2-chloroethyl)benzoic acid;dipropylsilane?
The InChIKey is BMDHRFIKCNLCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO2.C6H16Si/c10-6-5-7-1-3-8(4-2-7)9(11)12;1-3-5-7-6-4-2/h1-4H,5-6H2,(H,11,12);3-7H2,1-2H3.
What are the key properties of 4-(2-chloroethyl)benzoic acid;dipropylsilane?
4-(2-chloroethyl)benzoic acid;dipropylsilane has a molecular weight of 300.90 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)benzoic acid;dipropylsilane is sourced from PubChem (CID 157392216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).