1-methyl-4-penta-1,3-dien-3-yloxybenzene

C12H14O — CID 123811564

IUPAC1-methyl-4-penta-1,3-dien-3-yloxybenzene
SMILESC=CC(=CC)Oc1ccc(C)cc1
InChIInChI=1S/C12H14O/c1-4-11(5-2)13-12-8-6-10(3)7-9-12/h4-9H,1H2,2-3H3
InChIKeyLDFDKVXNBRBGLS-UHFFFAOYSA-N
MW174.24 g/mol
LogP3.46
Rot. Bonds3

About 1-methyl-4-penta-1,3-dien-3-yloxybenzene

1-methyl-4-penta-1,3-dien-3-yloxybenzene (PubChem CID 123811564) has the molecular formula C12H14O and a molecular weight of 174.24 g/mol. Its IUPAC name is 1-methyl-4-penta-1,3-dien-3-yloxybenzene.

Molecular Properties

Compound Name1-methyl-4-penta-1,3-dien-3-yloxybenzene
PubChem CID123811564
Molecular FormulaC12H14O
Molecular Weight174.24 g/mol
Exact Mass174.10
IUPAC Name1-methyl-4-penta-1,3-dien-3-yloxybenzene
SMILESC=CC(=CC)Oc1ccc(C)cc1
InChIInChI=1S/C12H14O/c1-4-11(5-2)13-12-8-6-10(3)7-9-12/h4-9H,1H2,2-3H3
InChIKeyLDFDKVXNBRBGLS-UHFFFAOYSA-N
XLogP3.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
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

1-methyl-4-[(3E,5Z)-6-methylocta-1,3,5,7-tetraen-3-yl]oxybenzene
CID 167286021
1-[(Z)-but-2-en-2-yl]oxy-4-methylbenzene
CID 89339068
1-[(Z,3E)-3-ethylidene-2-methylhex-4-en-2-yl]-4-[(3E)-penta-1,3-dien-3-yl]oxybenzene
CID 143570219
(3E)-2-imino-4-(4-methylphenoxy)hexa-3,5-dienal;N-methylmethanamine
CID 142886746
1-methyl-4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]oxybenzene
CID 143659600
1-methyl-4-[(2Z,4E)-6-methylhepta-2,4-dien-4-yl]oxybenzene
CID 143551203
1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxy-4-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyphenyl]benzene
CID 166945579
1-tert-butyl-4-methylbenzene;ethane;1-[(2E,4Z)-hexa-2,4-dien-3-yl]oxy-4-methylbenzene
CID 145118363
ethane;ethene;1-methyl-4-[(2E)-penta-2,4-dien-2-yl]oxybenzene
CID 177026748
1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxy-4-methylbenzene;1-methyl-4-(4-methylsulfonylphenyl)benzene
CID 143535110
1-methyl-4-[(2E,4Z)-6-methylocta-2,4-dien-7-yn-3-yl]oxybenzene
CID 142206755
1-[(3E)-hexa-1,3,5-trien-3-yl]oxy-4-[2-[4-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]propan-2-yl]benzene
CID 142614427

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-penta-1,3-dien-3-yloxybenzene?
The IUPAC name of 1-methyl-4-penta-1,3-dien-3-yloxybenzene (CID 123811564) is 1-methyl-4-penta-1,3-dien-3-yloxybenzene.
What is the SMILES notation for 1-methyl-4-penta-1,3-dien-3-yloxybenzene?
The canonical SMILES for 1-methyl-4-penta-1,3-dien-3-yloxybenzene is C=CC(=CC)Oc1ccc(C)cc1.
What is the InChIKey of 1-methyl-4-penta-1,3-dien-3-yloxybenzene?
The InChIKey is LDFDKVXNBRBGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O/c1-4-11(5-2)13-12-8-6-10(3)7-9-12/h4-9H,1H2,2-3H3.
What are the key properties of 1-methyl-4-penta-1,3-dien-3-yloxybenzene?
1-methyl-4-penta-1,3-dien-3-yloxybenzene has a molecular weight of 174.24 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 1-methyl-4-penta-1,3-dien-3-yloxybenzene is sourced from PubChem (CID 123811564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).