1-[2-(chloromethyl)but-1-enyl]-4-pentoxybenzene

C16H23ClO — CID 79334916

IUPAC1-[2-(chloromethyl)but-1-enyl]-4-pentoxybenzene
SMILESCCCCCOc1ccc(C=C(CC)CCl)cc1
InChIInChI=1S/C16H23ClO/c1-3-5-6-11-18-16-9-7-15(8-10-16)12-14(4-2)13-17/h7-10,12H,3-6,11,13H2,1-2H3
InChIKeyHUCCHEGCGNWZNT-UHFFFAOYSA-N
MW266.81 g/mol
LogP5.29
Rot. Bonds8

About 1-[2-(chloromethyl)but-1-enyl]-4-pentoxybenzene

1-[2-(chloromethyl)but-1-enyl]-4-pentoxybenzene (PubChem CID 79334916) has the molecular formula C16H23ClO and a molecular weight of 266.81 g/mol. Its IUPAC name is 1-[2-(chloromethyl)but-1-enyl]-4-pentoxybenzene.

Molecular Properties

Compound Name1-[2-(chloromethyl)but-1-enyl]-4-pentoxybenzene
PubChem CID79334916
Molecular FormulaC16H23ClO
Molecular Weight266.81 g/mol
Exact Mass266.14
IUPAC Name1-[2-(chloromethyl)but-1-enyl]-4-pentoxybenzene
SMILESCCCCCOc1ccc(C=C(CC)CCl)cc1
InChIInChI=1S/C16H23ClO/c1-3-5-6-11-18-16-9-7-15(8-10-16)12-14(4-2)13-17/h7-10,12H,3-6,11,13H2,1-2H3
InChIKeyHUCCHEGCGNWZNT-UHFFFAOYSA-N
XLogP5.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.81
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methylprop-1-enyl)-4-tetradecoxybenzene
CID 150699958
1,4-dipentoxybenzene
CID 18314717
2-methyl-3-(4-pentoxyphenyl)prop-2-en-1-amine
CID 79324202
2-hexoxy-3-(4-hexoxyphenyl)prop-2-enoic acid
CID 139651291
1,4-bis[2,2-bis(4-butoxyphenyl)ethenyl]benzene
CID 102046823
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
1,4-bis[4-(4-dodecoxyphenyl)-2-[2-(4-dodecoxyphenyl)ethynyl]but-1-en-3-ynyl]benzene
CID 10996874
2-(chloromethyl)but-1-enylbenzene
CID 54330617
1-[(E)-2-nitroprop-1-enyl]-4-pentoxybenzene
CID 94776304
1-ethenyl-4-undecoxybenzene
CID 174770051
4-icosoxybenzaldehyde
CID 23127488

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)but-1-enyl]-4-pentoxybenzene?
The IUPAC name of 1-[2-(chloromethyl)but-1-enyl]-4-pentoxybenzene (CID 79334916) is 1-[2-(chloromethyl)but-1-enyl]-4-pentoxybenzene.
What is the SMILES notation for 1-[2-(chloromethyl)but-1-enyl]-4-pentoxybenzene?
The canonical SMILES for 1-[2-(chloromethyl)but-1-enyl]-4-pentoxybenzene is CCCCCOc1ccc(C=C(CC)CCl)cc1.
What is the InChIKey of 1-[2-(chloromethyl)but-1-enyl]-4-pentoxybenzene?
The InChIKey is HUCCHEGCGNWZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClO/c1-3-5-6-11-18-16-9-7-15(8-10-16)12-14(4-2)13-17/h7-10,12H,3-6,11,13H2,1-2H3.
What are the key properties of 1-[2-(chloromethyl)but-1-enyl]-4-pentoxybenzene?
1-[2-(chloromethyl)but-1-enyl]-4-pentoxybenzene has a molecular weight of 266.81 g/mol, XLogP of 5.29, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)but-1-enyl]-4-pentoxybenzene is sourced from PubChem (CID 79334916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).