6-[2-fluoro-4-(1-methoxypropoxy)-5-methylcyclohexa-2,4-dien-1-yl]hepta-2,4-dien-3-yl 2-ethylheptanoate

C27H43FO4 — CID 123821118

IUPAC6-[2-fluoro-4-(1-methoxypropoxy)-5-methylcyclohexa-2,4-dien-1-yl]hepta-2,4-dien-3-yl 2-ethylheptanoate
SMILESCC=C(C=CC(C)C1CC(C)=C(OC(CC)OC)C=C1F)OC(=O)C(CC)CCCCC
InChIInChI=1S/C27H43FO4/c1-8-12-13-14-21(9-2)27(29)31-22(10-3)16-15-19(5)23-17-20(6)25(18-24(23)28)32-26(11-4)30-7/h10,15-16,18-19,21,23,26H,8-9,11-14,17H2,1-7H3
InChIKeyLMTBMZNFBJZXJP-UHFFFAOYSA-N
MW450.64 g/mol
LogP7.78
Rot. Bonds14

About 6-[2-fluoro-4-(1-methoxypropoxy)-5-methylcyclohexa-2,4-dien-1-yl]hepta-2,4-dien-3-yl 2-ethylheptanoate

6-[2-fluoro-4-(1-methoxypropoxy)-5-methylcyclohexa-2,4-dien-1-yl]hepta-2,4-dien-3-yl 2-ethylheptanoate (PubChem CID 123821118) has the molecular formula C27H43FO4 and a molecular weight of 450.64 g/mol. Its IUPAC name is 6-[2-fluoro-4-(1-methoxypropoxy)-5-methylcyclohexa-2,4-dien-1-yl]hepta-2,4-dien-3-yl 2-ethylheptanoate.

Molecular Properties

Compound Name6-[2-fluoro-4-(1-methoxypropoxy)-5-methylcyclohexa-2,4-dien-1-yl]hepta-2,4-dien-3-yl 2-ethylheptanoate
PubChem CID123821118
Molecular FormulaC27H43FO4
Molecular Weight450.64 g/mol
Exact Mass450.31
IUPAC Name6-[2-fluoro-4-(1-methoxypropoxy)-5-methylcyclohexa-2,4-dien-1-yl]hepta-2,4-dien-3-yl 2-ethylheptanoate
SMILESCC=C(C=CC(C)C1CC(C)=C(OC(CC)OC)C=C1F)OC(=O)C(CC)CCCCC
InChIInChI=1S/C27H43FO4/c1-8-12-13-14-21(9-2)27(29)31-22(10-3)16-15-19(5)23-17-20(6)25(18-24(23)28)32-26(11-4)30-7/h10,15-16,18-19,21,23,26H,8-9,11-14,17H2,1-7H3
InChIKeyLMTBMZNFBJZXJP-UHFFFAOYSA-N
XLogP7.78
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.64
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

CID 163193676
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CID 10387201
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CID 134864657
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CID 59967122
CID 59967122
CID 70116747
CID 70116747
CID 86618864
CID 86618864
CID 88057885
CID 88057885
CID 88527451
CID 88527451
CID 90805115
CID 90805115
CID 118486783
CID 118486783
CID 141811035
CID 141811035
CID 142304685
CID 142304685

Frequently Asked Questions

What is the IUPAC name of 6-[2-fluoro-4-(1-methoxypropoxy)-5-methylcyclohexa-2,4-dien-1-yl]hepta-2,4-dien-3-yl 2-ethylheptanoate?
The IUPAC name of 6-[2-fluoro-4-(1-methoxypropoxy)-5-methylcyclohexa-2,4-dien-1-yl]hepta-2,4-dien-3-yl 2-ethylheptanoate (CID 123821118) is 6-[2-fluoro-4-(1-methoxypropoxy)-5-methylcyclohexa-2,4-dien-1-yl]hepta-2,4-dien-3-yl 2-ethylheptanoate.
What is the SMILES notation for 6-[2-fluoro-4-(1-methoxypropoxy)-5-methylcyclohexa-2,4-dien-1-yl]hepta-2,4-dien-3-yl 2-ethylheptanoate?
The canonical SMILES for 6-[2-fluoro-4-(1-methoxypropoxy)-5-methylcyclohexa-2,4-dien-1-yl]hepta-2,4-dien-3-yl 2-ethylheptanoate is CC=C(C=CC(C)C1CC(C)=C(OC(CC)OC)C=C1F)OC(=O)C(CC)CCCCC.
What is the InChIKey of 6-[2-fluoro-4-(1-methoxypropoxy)-5-methylcyclohexa-2,4-dien-1-yl]hepta-2,4-dien-3-yl 2-ethylheptanoate?
The InChIKey is LMTBMZNFBJZXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43FO4/c1-8-12-13-14-21(9-2)27(29)31-22(10-3)16-15-19(5)23-17-20(6)25(18-24(23)28)32-26(11-4)30-7/h10,15-16,18-19,21,23,26H,8-9,11-14,17H2,1-7H3.
What are the key properties of 6-[2-fluoro-4-(1-methoxypropoxy)-5-methylcyclohexa-2,4-dien-1-yl]hepta-2,4-dien-3-yl 2-ethylheptanoate?
6-[2-fluoro-4-(1-methoxypropoxy)-5-methylcyclohexa-2,4-dien-1-yl]hepta-2,4-dien-3-yl 2-ethylheptanoate has a molecular weight of 450.64 g/mol, XLogP of 7.78, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-fluoro-4-(1-methoxypropoxy)-5-methylcyclohexa-2,4-dien-1-yl]hepta-2,4-dien-3-yl 2-ethylheptanoate is sourced from PubChem (CID 123821118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).