1-but-3-enoxy-4-(4-heptoxycyclohexyl)cyclohexane

C23H42O2 — CID 59498876

IUPAC1-but-3-enoxy-4-(4-heptoxycyclohexyl)cyclohexane
SMILESC=CCCOC1CCC(C2CCC(OCCCCCCC)CC2)CC1
InChIInChI=1S/C23H42O2/c1-3-5-7-8-9-19-25-23-16-12-21(13-17-23)20-10-14-22(15-11-20)24-18-6-4-2/h4,20-23H,2-3,5-19H2,1H3
InChIKeyMSFGPALMNBBKAP-UHFFFAOYSA-N
MW350.59 g/mol
LogP6.68
Rot. Bonds12

About 1-but-3-enoxy-4-(4-heptoxycyclohexyl)cyclohexane

1-but-3-enoxy-4-(4-heptoxycyclohexyl)cyclohexane (PubChem CID 59498876) has the molecular formula C23H42O2 and a molecular weight of 350.59 g/mol. Its IUPAC name is 1-but-3-enoxy-4-(4-heptoxycyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-but-3-enoxy-4-(4-heptoxycyclohexyl)cyclohexane
PubChem CID59498876
Molecular FormulaC23H42O2
Molecular Weight350.59 g/mol
Exact Mass350.32
IUPAC Name1-but-3-enoxy-4-(4-heptoxycyclohexyl)cyclohexane
SMILESC=CCCOC1CCC(C2CCC(OCCCCCCC)CC2)CC1
InChIInChI=1S/C23H42O2/c1-3-5-7-8-9-19-25-23-16-12-21(13-17-23)20-10-14-22(15-11-20)24-18-6-4-2/h4,20-23H,2-3,5-19H2,1H3
InChIKeyMSFGPALMNBBKAP-UHFFFAOYSA-N
XLogP6.68
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.59
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-but-3-enoxy-4-(4-heptoxycyclohexyl)cyclohexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-but-3-enyl-4-(4-pentoxycyclohexyl)cyclohexane
CID 19380422
heptoxycyclopropane
CID 54099544
1-but-3-enoxy-4-(4-pent-1-enylcyclohexyl)cyclohexane
CID 54280459
1-butoxy-4-[4-[4-[(E)-2-(4-ethenylcyclohexyl)ethenyl]cyclohexyl]cyclohexyl]cyclohexane
CID 130414711
1-ethyl-4-(4-octoxycyclohexyl)cyclohexane
CID 18605379
1-ethoxy-4-hexoxycyclohexane
CID 147022477
1-butoxy-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane
CID 71106589
1-[(E)-hex-3-enyl]-4-(4-pentoxycyclohexyl)cyclohexane
CID 67805707
4-(4-octoxycyclohexyl)cyclohexane-1-carbonitrile
CID 57058865
but-3-enoxycyclobutane
CID 130057115
pentadecoxycyclopentane
CID 155570194
octoxycyclopentane
CID 14691467

Frequently Asked Questions

What is the IUPAC name of 1-but-3-enoxy-4-(4-heptoxycyclohexyl)cyclohexane?
The IUPAC name of 1-but-3-enoxy-4-(4-heptoxycyclohexyl)cyclohexane (CID 59498876) is 1-but-3-enoxy-4-(4-heptoxycyclohexyl)cyclohexane.
What is the SMILES notation for 1-but-3-enoxy-4-(4-heptoxycyclohexyl)cyclohexane?
The canonical SMILES for 1-but-3-enoxy-4-(4-heptoxycyclohexyl)cyclohexane is C=CCCOC1CCC(C2CCC(OCCCCCCC)CC2)CC1.
What is the InChIKey of 1-but-3-enoxy-4-(4-heptoxycyclohexyl)cyclohexane?
The InChIKey is MSFGPALMNBBKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O2/c1-3-5-7-8-9-19-25-23-16-12-21(13-17-23)20-10-14-22(15-11-20)24-18-6-4-2/h4,20-23H,2-3,5-19H2,1H3.
What are the key properties of 1-but-3-enoxy-4-(4-heptoxycyclohexyl)cyclohexane?
1-but-3-enoxy-4-(4-heptoxycyclohexyl)cyclohexane has a molecular weight of 350.59 g/mol, XLogP of 6.68, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enoxy-4-(4-heptoxycyclohexyl)cyclohexane is sourced from PubChem (CID 59498876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).