2-chloro-3-propan-2-yloxyhexa-2,4-diene

C9H15ClO — CID 123282119

IUPAC2-chloro-3-propan-2-yloxyhexa-2,4-diene
SMILESCC=CC(OC(C)C)=C(C)Cl
InChIInChI=1S/C9H15ClO/c1-5-6-9(8(4)10)11-7(2)3/h5-7H,1-4H3
InChIKeyIXFJHSOVNDNEFF-UHFFFAOYSA-N
MW174.67 g/mol
LogP3.46
Rot. Bonds3

About 2-chloro-3-propan-2-yloxyhexa-2,4-diene

2-chloro-3-propan-2-yloxyhexa-2,4-diene (PubChem CID 123282119) has the molecular formula C9H15ClO and a molecular weight of 174.67 g/mol. Its IUPAC name is 2-chloro-3-propan-2-yloxyhexa-2,4-diene.

Molecular Properties

Compound Name2-chloro-3-propan-2-yloxyhexa-2,4-diene
PubChem CID123282119
Molecular FormulaC9H15ClO
Molecular Weight174.67 g/mol
Exact Mass174.08
IUPAC Name2-chloro-3-propan-2-yloxyhexa-2,4-diene
SMILESCC=CC(OC(C)C)=C(C)Cl
InChIInChI=1S/C9H15ClO/c1-5-6-9(8(4)10)11-7(2)3/h5-7H,1-4H3
InChIKeyIXFJHSOVNDNEFF-UHFFFAOYSA-N
XLogP3.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.67
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-(1-chloroethylidene)hept-5-en-2-yl carbamate
CID 123928018
propan-2-yl 4-chloro-4-oxobut-2-enoate
CID 71363226
(3E,5E)-2,4-dimethylhepta-3,5-dien-3-ol
CID 143682411
2-(1,2,2-trichloroethenoxy)propane
CID 86259327
propan-2-yl carbonochloridate
CID 7917
3-[(E)-but-2-enoyl]oxybutan-2-yl (E)-but-2-enoate
CID 101312230
(E)-1-chloro-2-propan-2-yloxybut-2-ene
CID 130216574
1-(2-methylprop-2-enoyloxy)ethyl but-2-enoate
CID 173400140
methyl-tris(2-methylhexa-2,4-dien-3-yloxy)silane
CID 173401734
dichloro-[(Z)-2-propan-2-yloxyprop-1-enyl]phosphane
CID 23262900
(3E,5Z)-4-chlorohepta-3,5-dien-2-amine
CID 134365778
4-methoxy-5-methylhepta-2,4-diene
CID 91556490

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-propan-2-yloxyhexa-2,4-diene?
The IUPAC name of 2-chloro-3-propan-2-yloxyhexa-2,4-diene (CID 123282119) is 2-chloro-3-propan-2-yloxyhexa-2,4-diene.
What is the SMILES notation for 2-chloro-3-propan-2-yloxyhexa-2,4-diene?
The canonical SMILES for 2-chloro-3-propan-2-yloxyhexa-2,4-diene is CC=CC(OC(C)C)=C(C)Cl.
What is the InChIKey of 2-chloro-3-propan-2-yloxyhexa-2,4-diene?
The InChIKey is IXFJHSOVNDNEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClO/c1-5-6-9(8(4)10)11-7(2)3/h5-7H,1-4H3.
What are the key properties of 2-chloro-3-propan-2-yloxyhexa-2,4-diene?
2-chloro-3-propan-2-yloxyhexa-2,4-diene has a molecular weight of 174.67 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-propan-2-yloxyhexa-2,4-diene is sourced from PubChem (CID 123282119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).