1-(3-fluoropropoxy)-4-(5,6,9-trimethylundec-10-en-2-yl)cyclohexa-1,3-diene

C23H39FO — CID 144978929

IUPAC1-(3-fluoropropoxy)-4-(5,6,9-trimethylundec-10-en-2-yl)cyclohexa-1,3-diene
SMILESC=CC(C)CCC(C)C(C)CCC(C)C1=CC=C(OCCCF)CC1
InChIInChI=1S/C23H39FO/c1-6-18(2)8-9-19(3)20(4)10-11-21(5)22-12-14-23(15-13-22)25-17-7-16-24/h6,12,14,18-21H,1,7-11,13,15-17H2,2-5H3
InChIKeyLWZRVRKOBSYWGO-UHFFFAOYSA-N
MW350.56 g/mol
LogP7.26
Rot. Bonds13

About 1-(3-fluoropropoxy)-4-(5,6,9-trimethylundec-10-en-2-yl)cyclohexa-1,3-diene

1-(3-fluoropropoxy)-4-(5,6,9-trimethylundec-10-en-2-yl)cyclohexa-1,3-diene (PubChem CID 144978929) has the molecular formula C23H39FO and a molecular weight of 350.56 g/mol. Its IUPAC name is 1-(3-fluoropropoxy)-4-(5,6,9-trimethylundec-10-en-2-yl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-(3-fluoropropoxy)-4-(5,6,9-trimethylundec-10-en-2-yl)cyclohexa-1,3-diene
PubChem CID144978929
Molecular FormulaC23H39FO
Molecular Weight350.56 g/mol
Exact Mass350.30
IUPAC Name1-(3-fluoropropoxy)-4-(5,6,9-trimethylundec-10-en-2-yl)cyclohexa-1,3-diene
SMILESC=CC(C)CCC(C)C(C)CCC(C)C1=CC=C(OCCCF)CC1
InChIInChI=1S/C23H39FO/c1-6-18(2)8-9-19(3)20(4)10-11-21(5)22-12-14-23(15-13-22)25-17-7-16-24/h6,12,14,18-21H,1,7-11,13,15-17H2,2-5H3
InChIKeyLWZRVRKOBSYWGO-UHFFFAOYSA-N
XLogP7.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.56
LogP ≤ 57.26
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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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoropropoxy)-4-(5,6,9-trimethylundec-10-en-2-yl)cyclohexa-1,3-diene?
The IUPAC name of 1-(3-fluoropropoxy)-4-(5,6,9-trimethylundec-10-en-2-yl)cyclohexa-1,3-diene (CID 144978929) is 1-(3-fluoropropoxy)-4-(5,6,9-trimethylundec-10-en-2-yl)cyclohexa-1,3-diene.
What is the SMILES notation for 1-(3-fluoropropoxy)-4-(5,6,9-trimethylundec-10-en-2-yl)cyclohexa-1,3-diene?
The canonical SMILES for 1-(3-fluoropropoxy)-4-(5,6,9-trimethylundec-10-en-2-yl)cyclohexa-1,3-diene is C=CC(C)CCC(C)C(C)CCC(C)C1=CC=C(OCCCF)CC1.
What is the InChIKey of 1-(3-fluoropropoxy)-4-(5,6,9-trimethylundec-10-en-2-yl)cyclohexa-1,3-diene?
The InChIKey is LWZRVRKOBSYWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39FO/c1-6-18(2)8-9-19(3)20(4)10-11-21(5)22-12-14-23(15-13-22)25-17-7-16-24/h6,12,14,18-21H,1,7-11,13,15-17H2,2-5H3.
What are the key properties of 1-(3-fluoropropoxy)-4-(5,6,9-trimethylundec-10-en-2-yl)cyclohexa-1,3-diene?
1-(3-fluoropropoxy)-4-(5,6,9-trimethylundec-10-en-2-yl)cyclohexa-1,3-diene has a molecular weight of 350.56 g/mol, XLogP of 7.26, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoropropoxy)-4-(5,6,9-trimethylundec-10-en-2-yl)cyclohexa-1,3-diene is sourced from PubChem (CID 144978929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).