1-[2-(7-hydroxyhept-2-enyl)-3,5-dimethoxycyclopentyl]oct-1-en-3-ol

C22H40O4 — CID 91151253

IUPAC1-[2-(7-hydroxyhept-2-enyl)-3,5-dimethoxycyclopentyl]oct-1-en-3-ol
SMILESCCCCCC(O)C=CC1C(OC)CC(OC)C1CC=CCCCCO
InChIInChI=1S/C22H40O4/c1-4-5-9-12-18(24)14-15-20-19(13-10-7-6-8-11-16-23)21(25-2)17-22(20)26-3/h7,10,14-15,18-24H,4-6,8-9,11-13,16-17H2,1-3H3
InChIKeyRHEZXJXHNURQNJ-UHFFFAOYSA-N
MW368.56 g/mol
LogP4.26
Rot. Bonds14

About 1-[2-(7-hydroxyhept-2-enyl)-3,5-dimethoxycyclopentyl]oct-1-en-3-ol

1-[2-(7-hydroxyhept-2-enyl)-3,5-dimethoxycyclopentyl]oct-1-en-3-ol (PubChem CID 91151253) has the molecular formula C22H40O4 and a molecular weight of 368.56 g/mol. Its IUPAC name is 1-[2-(7-hydroxyhept-2-enyl)-3,5-dimethoxycyclopentyl]oct-1-en-3-ol.

Molecular Properties

Compound Name1-[2-(7-hydroxyhept-2-enyl)-3,5-dimethoxycyclopentyl]oct-1-en-3-ol
PubChem CID91151253
Molecular FormulaC22H40O4
Molecular Weight368.56 g/mol
Exact Mass368.29
IUPAC Name1-[2-(7-hydroxyhept-2-enyl)-3,5-dimethoxycyclopentyl]oct-1-en-3-ol
SMILESCCCCCC(O)C=CC1C(OC)CC(OC)C1CC=CCCCCO
InChIInChI=1S/C22H40O4/c1-4-5-9-12-18(24)14-15-20-19(13-10-7-6-8-11-16-23)21(25-2)17-22(20)26-3/h7,10,14-15,18-24H,4-6,8-9,11-13,16-17H2,1-3H3
InChIKeyRHEZXJXHNURQNJ-UHFFFAOYSA-N
XLogP4.26
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.56
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 7-[2-(3-hydroxyoct-1-enyl)-3,5-dimethoxycyclopentyl]hept-5-enoate
CID 90967713
(E)-1-[2-[(E)-7-hydroxyhept-2-enyl]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]oct-1-en-3-ol
CID 10172424
7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-en-1-ol
CID 57099136
(1R,2S,4R)-3-[(Z)-7-hydroxyhept-2-enyl]-2-[(E)-8-hydroxyoct-1-enyl]-4-methoxycyclopentan-1-ol
CID 67586033
(1R,3S,4R,5R)-4-(7,8-dihydroxyoct-2-enyl)-5-[(3S)-3-hydroxyoct-1-enyl]cyclopentane-1,3-diol
CID 70213423
methyl (E)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate
CID 11921381
(E)-7-[(1R,2R,3S,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-(2-hydroxyethyl)hept-5-enamide
CID 166640031
(Z)-9-[(1R,2R,3S,5R)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]non-7-enoic acid
CID 35022708
(Z)-9-[(1S,2S,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]non-7-enoic acid
CID 134812236
(1S,3R,4R,5R)-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-[(Z)-7-(2-methylpropoxy)hept-2-enyl]cyclopentane-1,3-diol
CID 70623818
(Z)-6-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hex-4-en-1-ol
CID 15518075
(E)-octadec-6-ene-1,8-diol
CID 10265918

Frequently Asked Questions

What is the IUPAC name of 1-[2-(7-hydroxyhept-2-enyl)-3,5-dimethoxycyclopentyl]oct-1-en-3-ol?
The IUPAC name of 1-[2-(7-hydroxyhept-2-enyl)-3,5-dimethoxycyclopentyl]oct-1-en-3-ol (CID 91151253) is 1-[2-(7-hydroxyhept-2-enyl)-3,5-dimethoxycyclopentyl]oct-1-en-3-ol.
What is the SMILES notation for 1-[2-(7-hydroxyhept-2-enyl)-3,5-dimethoxycyclopentyl]oct-1-en-3-ol?
The canonical SMILES for 1-[2-(7-hydroxyhept-2-enyl)-3,5-dimethoxycyclopentyl]oct-1-en-3-ol is CCCCCC(O)C=CC1C(OC)CC(OC)C1CC=CCCCCO.
What is the InChIKey of 1-[2-(7-hydroxyhept-2-enyl)-3,5-dimethoxycyclopentyl]oct-1-en-3-ol?
The InChIKey is RHEZXJXHNURQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O4/c1-4-5-9-12-18(24)14-15-20-19(13-10-7-6-8-11-16-23)21(25-2)17-22(20)26-3/h7,10,14-15,18-24H,4-6,8-9,11-13,16-17H2,1-3H3.
What are the key properties of 1-[2-(7-hydroxyhept-2-enyl)-3,5-dimethoxycyclopentyl]oct-1-en-3-ol?
1-[2-(7-hydroxyhept-2-enyl)-3,5-dimethoxycyclopentyl]oct-1-en-3-ol has a molecular weight of 368.56 g/mol, XLogP of 4.26, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(7-hydroxyhept-2-enyl)-3,5-dimethoxycyclopentyl]oct-1-en-3-ol is sourced from PubChem (CID 91151253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).