2-methyl-5-(1-propoxyethyl)cyclohexa-1,3-diene

C12H20O — CID 123558453

IUPAC2-methyl-5-(1-propoxyethyl)cyclohexa-1,3-diene
SMILESCCCOC(C)C1C=CC(C)=CC1
InChIInChI=1S/C12H20O/c1-4-9-13-11(3)12-7-5-10(2)6-8-12/h5-7,11-12H,4,8-9H2,1-3H3
InChIKeyONIKKLVQKYDIPZ-UHFFFAOYSA-N
MW180.29 g/mol
LogP3.32
Rot. Bonds4

About 2-methyl-5-(1-propoxyethyl)cyclohexa-1,3-diene

2-methyl-5-(1-propoxyethyl)cyclohexa-1,3-diene (PubChem CID 123558453) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 2-methyl-5-(1-propoxyethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-methyl-5-(1-propoxyethyl)cyclohexa-1,3-diene
PubChem CID123558453
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name2-methyl-5-(1-propoxyethyl)cyclohexa-1,3-diene
SMILESCCCOC(C)C1C=CC(C)=CC1
InChIInChI=1S/C12H20O/c1-4-9-13-11(3)12-7-5-10(2)6-8-12/h5-7,11-12H,4,8-9H2,1-3H3
InChIKeyONIKKLVQKYDIPZ-UHFFFAOYSA-N
XLogP3.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(E)-Myroxide
CID 6538431
2,2-Dimethyl-3-(3-methylpenta-2,4-dienyl)oxirane
CID 94648
beta-Ocimene epoxide, (Z)-
CID 14701631
2,6-Dimethyl-2,3R-epoxyocta-5E,7-diene
CID 14701630
(3S)-2,2-dimethyl-3-[(2E)-3-methylpenta-2,4-dienyl]oxirane
CID 10898884
6-(2-Fluoroethoxy)-2-propan-2-ylcyclohepta-1,3-diene
CID 134376263
(3Z,7Z,11E)-3,4,11-trifluoro-2,14-dimethyl-5,6,9,10,13-pentamethylidene-15-propan-2-yloxypentadeca-1,3,7,11-tetraene
CID 143772452
(2E,7Z,11Z,15E)-7,8,15-trifluoro-18-methyl-6,9,10,13,14,17-hexamethylidene-19-propan-2-yloxynonadeca-2,7,11,15-tetraene
CID 143772550
(6Z,10Z,14E)-6,7,14-trifluoro-17-methyl-5,8,9,12,13,16-hexamethylidene-18-propan-2-yloxyoctadeca-1,6,10,14-tetraene
CID 143772556
(3Z,7Z,11E)-3,4,12-trifluoro-2,14-dimethyl-5,6,9,10,13-pentamethylidene-15-propan-2-yloxypentadeca-1,3,7,11-tetraene
CID 143772915
(6Z,10Z,14E)-6,7,15-trifluoro-17-methyl-5,8,9,12,13,16-hexamethylidene-18-propan-2-yloxyoctadeca-1,6,10,14-tetraene
CID 143772963
(2E,7Z,11Z,15E)-7,8,16-trifluoro-18-methyl-6,9,10,13,14,17-hexamethylidene-19-propan-2-yloxynonadeca-2,7,11,15-tetraene
CID 143773153

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(1-propoxyethyl)cyclohexa-1,3-diene?
The IUPAC name of 2-methyl-5-(1-propoxyethyl)cyclohexa-1,3-diene (CID 123558453) is 2-methyl-5-(1-propoxyethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 2-methyl-5-(1-propoxyethyl)cyclohexa-1,3-diene?
The canonical SMILES for 2-methyl-5-(1-propoxyethyl)cyclohexa-1,3-diene is CCCOC(C)C1C=CC(C)=CC1.
What is the InChIKey of 2-methyl-5-(1-propoxyethyl)cyclohexa-1,3-diene?
The InChIKey is ONIKKLVQKYDIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O/c1-4-9-13-11(3)12-7-5-10(2)6-8-12/h5-7,11-12H,4,8-9H2,1-3H3.
What are the key properties of 2-methyl-5-(1-propoxyethyl)cyclohexa-1,3-diene?
2-methyl-5-(1-propoxyethyl)cyclohexa-1,3-diene has a molecular weight of 180.29 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(1-propoxyethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 123558453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).