1-(3-butoxypropyl)-4-methoxycyclohexa-1,3-diene

C14H24O2 — CID 144680743

IUPAC1-(3-butoxypropyl)-4-methoxycyclohexa-1,3-diene
SMILESCCCCOCCCC1=CC=C(OC)CC1
InChIInChI=1S/C14H24O2/c1-3-4-11-16-12-5-6-13-7-9-14(15-2)10-8-13/h7,9H,3-6,8,10-12H2,1-2H3
InChIKeyHNIWHLSTIKUMOX-UHFFFAOYSA-N
MW224.34 g/mol
LogP3.83
Rot. Bonds8

About 1-(3-butoxypropyl)-4-methoxycyclohexa-1,3-diene

1-(3-butoxypropyl)-4-methoxycyclohexa-1,3-diene (PubChem CID 144680743) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-4-methoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name1-(3-butoxypropyl)-4-methoxycyclohexa-1,3-diene
PubChem CID144680743
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name1-(3-butoxypropyl)-4-methoxycyclohexa-1,3-diene
SMILESCCCCOCCCC1=CC=C(OC)CC1
InChIInChI=1S/C14H24O2/c1-3-4-11-16-12-5-6-13-7-9-14(15-2)10-8-13/h7,9H,3-6,8,10-12H2,1-2H3
InChIKeyHNIWHLSTIKUMOX-UHFFFAOYSA-N
XLogP3.83
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1-Ethoxy-vinyl)-cyclohexene
CID 14296312
1-(1-Butoxyethenyl)cyclohexene
CID 11019469
1-[(1E)-1-ethoxybuta-1,3-dienyl]cyclohexene
CID 11229119
1-Methoxy-5-pentylcyclohexa-1,4-diene
CID 101790808
1-Methoxy-4-(2-methoxyethyl)cyclohexa-1,3-diene
CID 12642148
Oxabicyclohexene
CID 129812466
1-Methoxy-3-methylenecyclohexene
CID 137710
1-Ethyl-4-(5,5,5-trifluoropentoxy)cyclohexa-1,3-diene
CID 129166872
1-Butoxy-2-fluoro-4-methylcyclohexa-1,3-diene
CID 142207001
1-Ethoxy-5,6-difluoro-4-(4-fluorohexa-1,5-dien-2-yl)cyclohexa-1,3-diene
CID 144042408
1-Ethoxy-5,6-difluoro-4-hexylcyclohexa-1,3-diene
CID 144164067
5-Fluoro-1-heptoxycyclohexa-1,3-diene
CID 173042962

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-4-methoxycyclohexa-1,3-diene?
The IUPAC name of 1-(3-butoxypropyl)-4-methoxycyclohexa-1,3-diene (CID 144680743) is 1-(3-butoxypropyl)-4-methoxycyclohexa-1,3-diene.
What is the SMILES notation for 1-(3-butoxypropyl)-4-methoxycyclohexa-1,3-diene?
The canonical SMILES for 1-(3-butoxypropyl)-4-methoxycyclohexa-1,3-diene is CCCCOCCCC1=CC=C(OC)CC1.
What is the InChIKey of 1-(3-butoxypropyl)-4-methoxycyclohexa-1,3-diene?
The InChIKey is HNIWHLSTIKUMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2/c1-3-4-11-16-12-5-6-13-7-9-14(15-2)10-8-13/h7,9H,3-6,8,10-12H2,1-2H3.
What are the key properties of 1-(3-butoxypropyl)-4-methoxycyclohexa-1,3-diene?
1-(3-butoxypropyl)-4-methoxycyclohexa-1,3-diene has a molecular weight of 224.34 g/mol, XLogP of 3.83, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-4-methoxycyclohexa-1,3-diene is sourced from PubChem (CID 144680743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).