methyl (Z)-7-[(1R,4R)-3-(3-hydroxyprop-1-enyl)-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoate

C18H26O3 — CID 70623169

IUPACmethyl (Z)-7-[(1R,4R)-3-(3-hydroxyprop-1-enyl)-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoate
SMILESCOC(=O)CCC/C=C\CC1C(C=CCO)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C18H26O3/c1-21-18(20)9-5-3-2-4-7-16-14-10-11-15(13-14)17(16)8-6-12-19/h2,4,6,8,10-11,14-17,19H,3,5,7,9,12-13H2,1H3/b4-2-,8-6?/t14-,15-,16?,17?/m0/s1
InChIKeyCWJBBRWORLASDX-ITEZBLKMSA-N
MW290.40 g/mol
LogP3.26
Rot. Bonds8

About methyl (Z)-7-[(1R,4R)-3-(3-hydroxyprop-1-enyl)-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoate

methyl (Z)-7-[(1R,4R)-3-(3-hydroxyprop-1-enyl)-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoate (PubChem CID 70623169) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,4R)-3-(3-hydroxyprop-1-enyl)-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(1R,4R)-3-(3-hydroxyprop-1-enyl)-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoate
PubChem CID70623169
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Namemethyl (Z)-7-[(1R,4R)-3-(3-hydroxyprop-1-enyl)-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoate
SMILESCOC(=O)CCC/C=C\CC1C(C=CCO)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C18H26O3/c1-21-18(20)9-5-3-2-4-7-16-14-10-11-15(13-14)17(16)8-6-12-19/h2,4,6,8,10-11,14-17,19H,3,5,7,9,12-13H2,1H3/b4-2-,8-6?/t14-,15-,16?,17?/m0/s1
InChIKeyCWJBBRWORLASDX-ITEZBLKMSA-N
XLogP3.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-[3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]hex-5-enoate
CID 54389221
methyl (Z)-7-[(1R,4R)-3-[3-(oxan-2-yloxy)oct-1-enyl]-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoate
CID 70623069
methyl (Z)-7-hydroxyhept-5-enoate
CID 15586879
methyl (Z)-7-[(2R,3R,5S)-5-hydroxy-2-[(E)-8-hydroxyoct-1-enyl]-3-methoxycyclopentyl]hept-5-enoate
CID 67583848
methyl (Z)-7-[(1R,2R,3R,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoate
CID 13240967
methyl (E)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate
CID 11921381
methyl (Z)-7-[(1R,2S)-3-fluoro-2-(hydroxymethyl)-5-phosphanyloxycyclopentyl]hept-5-enoate
CID 59878818
(E)-7-[(2S,3S)-3-[(E,3S)-4-(4-fluorophenoxy)-3-hydroxybut-1-enyl]-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoic acid
CID 57339534
methyl (Z)-7-[(1R,2S,4S)-3-(propoxyamino)-2-bicyclo[2.2.1]heptanyl]hept-5-enoate
CID 91033974
methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-5-cyclopentyl-3-hydroxy-4-methylpent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 70606629
methyl 7-[2-(3-hydroxyoct-1-enyl)-3,5-dimethoxycyclopentyl]hept-5-enoate
CID 90967713
methyl (5Z,8Z,11Z)-15-hydroxypentadeca-5,8,11-trienoate
CID 122579422

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(1R,4R)-3-(3-hydroxyprop-1-enyl)-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(1R,4R)-3-(3-hydroxyprop-1-enyl)-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoate (CID 70623169) is methyl (Z)-7-[(1R,4R)-3-(3-hydroxyprop-1-enyl)-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(1R,4R)-3-(3-hydroxyprop-1-enyl)-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(1R,4R)-3-(3-hydroxyprop-1-enyl)-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoate is COC(=O)CCC/C=C\CC1C(C=CCO)[C@H]2C=C[C@H]1C2.
What is the InChIKey of methyl (Z)-7-[(1R,4R)-3-(3-hydroxyprop-1-enyl)-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoate?
The InChIKey is CWJBBRWORLASDX-ITEZBLKMSA-N. The full InChI is InChI=1S/C18H26O3/c1-21-18(20)9-5-3-2-4-7-16-14-10-11-15(13-14)17(16)8-6-12-19/h2,4,6,8,10-11,14-17,19H,3,5,7,9,12-13H2,1H3/b4-2-,8-6?/t14-,15-,16?,17?/m0/s1.
What are the key properties of methyl (Z)-7-[(1R,4R)-3-(3-hydroxyprop-1-enyl)-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoate?
methyl (Z)-7-[(1R,4R)-3-(3-hydroxyprop-1-enyl)-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoate has a molecular weight of 290.40 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(1R,4R)-3-(3-hydroxyprop-1-enyl)-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoate is sourced from PubChem (CID 70623169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).