1-(pent-3-enoxymethyl)-4-(4-prop-1-enylcyclohexyl)benzene

C21H30O — CID 54403576

IUPAC1-(pent-3-enoxymethyl)-4-(4-prop-1-enylcyclohexyl)benzene
SMILESCC=CCCOCc1ccc(C2CCC(C=CC)CC2)cc1
InChIInChI=1S/C21H30O/c1-3-5-6-16-22-17-19-10-14-21(15-11-19)20-12-8-18(7-4-2)9-13-20/h3-5,7,10-11,14-15,18,20H,6,8-9,12-13,16-17H2,1-2H3
InChIKeyVPCVUJCESMNFAJ-UHFFFAOYSA-N
MW298.47 g/mol
LogP6.02
Rot. Bonds7

About 1-(pent-3-enoxymethyl)-4-(4-prop-1-enylcyclohexyl)benzene

1-(pent-3-enoxymethyl)-4-(4-prop-1-enylcyclohexyl)benzene (PubChem CID 54403576) has the molecular formula C21H30O and a molecular weight of 298.47 g/mol. Its IUPAC name is 1-(pent-3-enoxymethyl)-4-(4-prop-1-enylcyclohexyl)benzene.

Molecular Properties

Compound Name1-(pent-3-enoxymethyl)-4-(4-prop-1-enylcyclohexyl)benzene
PubChem CID54403576
Molecular FormulaC21H30O
Molecular Weight298.47 g/mol
Exact Mass298.23
IUPAC Name1-(pent-3-enoxymethyl)-4-(4-prop-1-enylcyclohexyl)benzene
SMILESCC=CCCOCc1ccc(C2CCC(C=CC)CC2)cc1
InChIInChI=1S/C21H30O/c1-3-5-6-16-22-17-19-10-14-21(15-11-19)20-12-8-18(7-4-2)9-13-20/h3-5,7,10-11,14-15,18,20H,6,8-9,12-13,16-17H2,1-2H3
InChIKeyVPCVUJCESMNFAJ-UHFFFAOYSA-N
XLogP6.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.47
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(pent-3-enoxymethyl)-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzene
CID 67677295
1-(pent-4-enoxymethyl)-4-[4-[(Z)-prop-1-enyl]cyclohexyl]benzene
CID 67677311
1-(pentoxymethyl)-4-[4-[4-[(Z)-prop-1-enyl]cyclohexyl]cyclohexyl]benzene
CID 67677329
1-(ethoxymethyl)-4-[4-[4-[(Z)-prop-1-enyl]cyclohexyl]cyclohexyl]benzene
CID 67677413
1-(4-pent-1-enylcyclohexyl)-4-(propoxymethyl)benzene
CID 54131029
1-(pent-4-ynoxymethyl)-4-[4-(4-prop-1-enylcyclohexyl)phenyl]benzene
CID 54444339
1-(but-2-enoxymethyl)-4-[4-(4-pent-1-enylcyclohexyl)cyclohexyl]benzene
CID 54484831
1-(4-pent-3-enylcyclohexyl)-4-(pentoxymethyl)benzene
CID 54254660
1-(4-but-2-enylcyclohexyl)-4-(pent-4-enoxymethyl)benzene
CID 54568154
1-(but-3-enoxymethyl)-4-[4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]but-3-enyl]phenyl]benzene
CID 67677298
1-but-3-enyl-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzene
CID 161061804
1-(4-but-2-enylcyclohexyl)-4-[4-(pent-4-enoxymethyl)phenyl]benzene
CID 54215959

Frequently Asked Questions

What is the IUPAC name of 1-(pent-3-enoxymethyl)-4-(4-prop-1-enylcyclohexyl)benzene?
The IUPAC name of 1-(pent-3-enoxymethyl)-4-(4-prop-1-enylcyclohexyl)benzene (CID 54403576) is 1-(pent-3-enoxymethyl)-4-(4-prop-1-enylcyclohexyl)benzene.
What is the SMILES notation for 1-(pent-3-enoxymethyl)-4-(4-prop-1-enylcyclohexyl)benzene?
The canonical SMILES for 1-(pent-3-enoxymethyl)-4-(4-prop-1-enylcyclohexyl)benzene is CC=CCCOCc1ccc(C2CCC(C=CC)CC2)cc1.
What is the InChIKey of 1-(pent-3-enoxymethyl)-4-(4-prop-1-enylcyclohexyl)benzene?
The InChIKey is VPCVUJCESMNFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O/c1-3-5-6-16-22-17-19-10-14-21(15-11-19)20-12-8-18(7-4-2)9-13-20/h3-5,7,10-11,14-15,18,20H,6,8-9,12-13,16-17H2,1-2H3.
What are the key properties of 1-(pent-3-enoxymethyl)-4-(4-prop-1-enylcyclohexyl)benzene?
1-(pent-3-enoxymethyl)-4-(4-prop-1-enylcyclohexyl)benzene has a molecular weight of 298.47 g/mol, XLogP of 6.02, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pent-3-enoxymethyl)-4-(4-prop-1-enylcyclohexyl)benzene is sourced from PubChem (CID 54403576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).