1-[3-[(Z)-3-methylpent-3-enoxy]-5-propoxycyclohexa-1,3-dien-1-yl]propan-1-one

C18H28O3 — CID 71069820

IUPAC1-[3-[(Z)-3-methylpent-3-enoxy]-5-propoxycyclohexa-1,3-dien-1-yl]propan-1-one
SMILESC/C=C(/C)CCOC1=CC(OCCC)CC(C(=O)CC)=C1
InChIInChI=1S/C18H28O3/c1-5-9-20-16-11-15(18(19)7-3)12-17(13-16)21-10-8-14(4)6-2/h6,12-13,16H,5,7-11H2,1-4H3/b14-6-
InChIKeyUSDQPBSNXVICIS-NSIKDUERSA-N
MW292.42 g/mol
LogP4.35
Rot. Bonds9

About 1-[3-[(Z)-3-methylpent-3-enoxy]-5-propoxycyclohexa-1,3-dien-1-yl]propan-1-one

1-[3-[(Z)-3-methylpent-3-enoxy]-5-propoxycyclohexa-1,3-dien-1-yl]propan-1-one (PubChem CID 71069820) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is 1-[3-[(Z)-3-methylpent-3-enoxy]-5-propoxycyclohexa-1,3-dien-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-[(Z)-3-methylpent-3-enoxy]-5-propoxycyclohexa-1,3-dien-1-yl]propan-1-one
PubChem CID71069820
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name1-[3-[(Z)-3-methylpent-3-enoxy]-5-propoxycyclohexa-1,3-dien-1-yl]propan-1-one
SMILESC/C=C(/C)CCOC1=CC(OCCC)CC(C(=O)CC)=C1
InChIInChI=1S/C18H28O3/c1-5-9-20-16-11-15(18(19)7-3)12-17(13-16)21-10-8-14(4)6-2/h6,12-13,16H,5,7-11H2,1-4H3/b14-6-
InChIKeyUSDQPBSNXVICIS-NSIKDUERSA-N
XLogP4.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(Z)-3-methylpent-3-enoxy]-5-propoxycyclohexa-1,3-dien-1-yl]propan-1-one?
The IUPAC name of 1-[3-[(Z)-3-methylpent-3-enoxy]-5-propoxycyclohexa-1,3-dien-1-yl]propan-1-one (CID 71069820) is 1-[3-[(Z)-3-methylpent-3-enoxy]-5-propoxycyclohexa-1,3-dien-1-yl]propan-1-one.
What is the SMILES notation for 1-[3-[(Z)-3-methylpent-3-enoxy]-5-propoxycyclohexa-1,3-dien-1-yl]propan-1-one?
The canonical SMILES for 1-[3-[(Z)-3-methylpent-3-enoxy]-5-propoxycyclohexa-1,3-dien-1-yl]propan-1-one is C/C=C(/C)CCOC1=CC(OCCC)CC(C(=O)CC)=C1.
What is the InChIKey of 1-[3-[(Z)-3-methylpent-3-enoxy]-5-propoxycyclohexa-1,3-dien-1-yl]propan-1-one?
The InChIKey is USDQPBSNXVICIS-NSIKDUERSA-N. The full InChI is InChI=1S/C18H28O3/c1-5-9-20-16-11-15(18(19)7-3)12-17(13-16)21-10-8-14(4)6-2/h6,12-13,16H,5,7-11H2,1-4H3/b14-6-.
What are the key properties of 1-[3-[(Z)-3-methylpent-3-enoxy]-5-propoxycyclohexa-1,3-dien-1-yl]propan-1-one?
1-[3-[(Z)-3-methylpent-3-enoxy]-5-propoxycyclohexa-1,3-dien-1-yl]propan-1-one has a molecular weight of 292.42 g/mol, XLogP of 4.35, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(Z)-3-methylpent-3-enoxy]-5-propoxycyclohexa-1,3-dien-1-yl]propan-1-one is sourced from PubChem (CID 71069820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).