methyl 3-[5-[(3Z,5Z)-7-methylcyclonona-3,5-dien-1-yl]oxycyclohepta-1,4,6-trien-1-yl]propanoate

C21H28O3 — CID 142891674

IUPACmethyl 3-[5-[(3Z,5Z)-7-methylcyclonona-3,5-dien-1-yl]oxycyclohepta-1,4,6-trien-1-yl]propanoate
SMILESCOC(=O)CCC1=CCC=C(OC2C/C=C\C=C/C(C)CC2)C=C1
InChIInChI=1S/C21H28O3/c1-17-7-4-3-5-9-19(14-11-17)24-20-10-6-8-18(12-15-20)13-16-21(22)23-2/h3-5,7-8,10,12,15,17,19H,6,9,11,13-14,16H2,1-2H3/b5-3-,7-4-
InChIKeyHUGHTTVQSPSXEL-XDYPTIOJSA-N
MW328.45 g/mol
LogP5.03
Rot. Bonds5

About methyl 3-[5-[(3Z,5Z)-7-methylcyclonona-3,5-dien-1-yl]oxycyclohepta-1,4,6-trien-1-yl]propanoate

methyl 3-[5-[(3Z,5Z)-7-methylcyclonona-3,5-dien-1-yl]oxycyclohepta-1,4,6-trien-1-yl]propanoate (PubChem CID 142891674) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is methyl 3-[5-[(3Z,5Z)-7-methylcyclonona-3,5-dien-1-yl]oxycyclohepta-1,4,6-trien-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[5-[(3Z,5Z)-7-methylcyclonona-3,5-dien-1-yl]oxycyclohepta-1,4,6-trien-1-yl]propanoate
PubChem CID142891674
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Namemethyl 3-[5-[(3Z,5Z)-7-methylcyclonona-3,5-dien-1-yl]oxycyclohepta-1,4,6-trien-1-yl]propanoate
SMILESCOC(=O)CCC1=CCC=C(OC2C/C=C\C=C/C(C)CC2)C=C1
InChIInChI=1S/C21H28O3/c1-17-7-4-3-5-9-19(14-11-17)24-20-10-6-8-18(12-15-20)13-16-21(22)23-2/h3-5,7-8,10,12,15,17,19H,6,9,11,13-14,16H2,1-2H3/b5-3-,7-4-
InChIKeyHUGHTTVQSPSXEL-XDYPTIOJSA-N
XLogP5.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.45
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[(3Z,5Z)-7-methylcyclonona-3,5-dien-1-yl]oxycyclohepta-1,4,6-trien-1-yl]propanoate?
The IUPAC name of methyl 3-[5-[(3Z,5Z)-7-methylcyclonona-3,5-dien-1-yl]oxycyclohepta-1,4,6-trien-1-yl]propanoate (CID 142891674) is methyl 3-[5-[(3Z,5Z)-7-methylcyclonona-3,5-dien-1-yl]oxycyclohepta-1,4,6-trien-1-yl]propanoate.
What is the SMILES notation for methyl 3-[5-[(3Z,5Z)-7-methylcyclonona-3,5-dien-1-yl]oxycyclohepta-1,4,6-trien-1-yl]propanoate?
The canonical SMILES for methyl 3-[5-[(3Z,5Z)-7-methylcyclonona-3,5-dien-1-yl]oxycyclohepta-1,4,6-trien-1-yl]propanoate is COC(=O)CCC1=CCC=C(OC2C/C=C\C=C/C(C)CC2)C=C1.
What is the InChIKey of methyl 3-[5-[(3Z,5Z)-7-methylcyclonona-3,5-dien-1-yl]oxycyclohepta-1,4,6-trien-1-yl]propanoate?
The InChIKey is HUGHTTVQSPSXEL-XDYPTIOJSA-N. The full InChI is InChI=1S/C21H28O3/c1-17-7-4-3-5-9-19(14-11-17)24-20-10-6-8-18(12-15-20)13-16-21(22)23-2/h3-5,7-8,10,12,15,17,19H,6,9,11,13-14,16H2,1-2H3/b5-3-,7-4-.
What are the key properties of methyl 3-[5-[(3Z,5Z)-7-methylcyclonona-3,5-dien-1-yl]oxycyclohepta-1,4,6-trien-1-yl]propanoate?
methyl 3-[5-[(3Z,5Z)-7-methylcyclonona-3,5-dien-1-yl]oxycyclohepta-1,4,6-trien-1-yl]propanoate has a molecular weight of 328.45 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[(3Z,5Z)-7-methylcyclonona-3,5-dien-1-yl]oxycyclohepta-1,4,6-trien-1-yl]propanoate is sourced from PubChem (CID 142891674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).