4-[(1Z)-1-chloro-4-methylpenta-1,3-dienyl]phenol

C12H13ClO — CID 163484573

IUPAC4-[(1Z)-1-chloro-4-methylpenta-1,3-dienyl]phenol
SMILESCC(C)=C/C=C(\Cl)c1ccc(O)cc1
InChIInChI=1S/C12H13ClO/c1-9(2)3-8-12(13)10-4-6-11(14)7-5-10/h3-8,14H,1-2H3/b12-8-
InChIKeyCHMFCXONFHJQAH-WQLSENKSSA-N
MW208.69 g/mol
LogP3.94
Rot. Bonds2

About 4-[(1Z)-1-chloro-4-methylpenta-1,3-dienyl]phenol

4-[(1Z)-1-chloro-4-methylpenta-1,3-dienyl]phenol (PubChem CID 163484573) has the molecular formula C12H13ClO and a molecular weight of 208.69 g/mol. Its IUPAC name is 4-[(1Z)-1-chloro-4-methylpenta-1,3-dienyl]phenol.

Molecular Properties

Compound Name4-[(1Z)-1-chloro-4-methylpenta-1,3-dienyl]phenol
PubChem CID163484573
Molecular FormulaC12H13ClO
Molecular Weight208.69 g/mol
Exact Mass208.07
IUPAC Name4-[(1Z)-1-chloro-4-methylpenta-1,3-dienyl]phenol
SMILESCC(C)=C/C=C(\Cl)c1ccc(O)cc1
InChIInChI=1S/C12H13ClO/c1-9(2)3-8-12(13)10-4-6-11(14)7-5-10/h3-8,14H,1-2H3/b12-8-
InChIKeyCHMFCXONFHJQAH-WQLSENKSSA-N
XLogP3.94
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.69
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1Z)-1-chloro-4-methylpenta-1,3-dienyl]phenol?
The IUPAC name of 4-[(1Z)-1-chloro-4-methylpenta-1,3-dienyl]phenol (CID 163484573) is 4-[(1Z)-1-chloro-4-methylpenta-1,3-dienyl]phenol.
What is the SMILES notation for 4-[(1Z)-1-chloro-4-methylpenta-1,3-dienyl]phenol?
The canonical SMILES for 4-[(1Z)-1-chloro-4-methylpenta-1,3-dienyl]phenol is CC(C)=C/C=C(\Cl)c1ccc(O)cc1.
What is the InChIKey of 4-[(1Z)-1-chloro-4-methylpenta-1,3-dienyl]phenol?
The InChIKey is CHMFCXONFHJQAH-WQLSENKSSA-N. The full InChI is InChI=1S/C12H13ClO/c1-9(2)3-8-12(13)10-4-6-11(14)7-5-10/h3-8,14H,1-2H3/b12-8-.
What are the key properties of 4-[(1Z)-1-chloro-4-methylpenta-1,3-dienyl]phenol?
4-[(1Z)-1-chloro-4-methylpenta-1,3-dienyl]phenol has a molecular weight of 208.69 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1Z)-1-chloro-4-methylpenta-1,3-dienyl]phenol is sourced from PubChem (CID 163484573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).