[(3S,5R)-3-cyclopropyl-4-(cyclopropylmethoxy)-5-ethoxycyclohexen-1-yl]methanol

C16H26O3 — CID 118018496

IUPAC[(3S,5R)-3-cyclopropyl-4-(cyclopropylmethoxy)-5-ethoxycyclohexen-1-yl]methanol
SMILESCCO[C@@H]1CC(CO)=C[C@H](C2CC2)C1OCC1CC1
InChIInChI=1S/C16H26O3/c1-2-18-15-8-12(9-17)7-14(13-5-6-13)16(15)19-10-11-3-4-11/h7,11,13-17H,2-6,8-10H2,1H3/t14-,15-,16?/m1/s1
InChIKeyXWJUCDXMKLUBOI-YGFGXBMJSA-N
MW266.38 g/mol
LogP2.54
Rot. Bonds7

About [(3S,5R)-3-cyclopropyl-4-(cyclopropylmethoxy)-5-ethoxycyclohexen-1-yl]methanol

[(3S,5R)-3-cyclopropyl-4-(cyclopropylmethoxy)-5-ethoxycyclohexen-1-yl]methanol (PubChem CID 118018496) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is [(3S,5R)-3-cyclopropyl-4-(cyclopropylmethoxy)-5-ethoxycyclohexen-1-yl]methanol.

Molecular Properties

Compound Name[(3S,5R)-3-cyclopropyl-4-(cyclopropylmethoxy)-5-ethoxycyclohexen-1-yl]methanol
PubChem CID118018496
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name[(3S,5R)-3-cyclopropyl-4-(cyclopropylmethoxy)-5-ethoxycyclohexen-1-yl]methanol
SMILESCCO[C@@H]1CC(CO)=C[C@H](C2CC2)C1OCC1CC1
InChIInChI=1S/C16H26O3/c1-2-18-15-8-12(9-17)7-14(13-5-6-13)16(15)19-10-11-3-4-11/h7,11,13-17H,2-6,8-10H2,1H3/t14-,15-,16?/m1/s1
InChIKeyXWJUCDXMKLUBOI-YGFGXBMJSA-N
XLogP2.54
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,5S,6R)-5,6-bis(methoxymethyl)-3-propan-2-ylcyclohex-3-ene-1,2-diol
CID 12061794
5-[[3-(3-hydroxybutan-2-yl)oxiran-2-yl]methyl]-2-[(E)-4-hydroxy-2-methylbut-2-enyl]oxane-3,4-diol
CID 20553759
5-Methoxy-7-methylspiro[1,3a,4,5-tetrahydroindene-6,1'-cyclopropane]-1,4-diol
CID 21305767
5-[[3-(3-Hydroxybutan-2-yl)oxiran-2-yl]methyl]-2-(4-hydroxy-2-methylbut-2-enyl)oxane-3,4-diol
CID 53833816
[5-Methoxy-4-(3-methylbutoxy)cyclohexen-1-yl]methanol
CID 68199952
3-Butyl-5,6-bis(methoxymethyl)cyclohex-3-ene-1,2-diol
CID 85433438
5,6-Bis(methoxymethyl)-3-propan-2-ylcyclohex-3-ene-1,2-diol
CID 85433439
(2S,6R)-2-cyclopropyl-6-ethoxy-4-(hydroxymethyl)cyclohex-3-en-1-ol
CID 118018428
[(3S,5S)-3-cyclopropyl-5-ethoxycyclohexen-1-yl]methanol
CID 118018439
(1S,2R,5S,6R)-3-butyl-5,6-bis(methoxymethyl)cyclohex-3-ene-1,2-diol
CID 12061793
1-(4-Ethoxy-6-methylcyclohexen-1-yl)ethanol
CID 14250322

Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-3-cyclopropyl-4-(cyclopropylmethoxy)-5-ethoxycyclohexen-1-yl]methanol?
The IUPAC name of [(3S,5R)-3-cyclopropyl-4-(cyclopropylmethoxy)-5-ethoxycyclohexen-1-yl]methanol (CID 118018496) is [(3S,5R)-3-cyclopropyl-4-(cyclopropylmethoxy)-5-ethoxycyclohexen-1-yl]methanol.
What is the SMILES notation for [(3S,5R)-3-cyclopropyl-4-(cyclopropylmethoxy)-5-ethoxycyclohexen-1-yl]methanol?
The canonical SMILES for [(3S,5R)-3-cyclopropyl-4-(cyclopropylmethoxy)-5-ethoxycyclohexen-1-yl]methanol is CCO[C@@H]1CC(CO)=C[C@H](C2CC2)C1OCC1CC1.
What is the InChIKey of [(3S,5R)-3-cyclopropyl-4-(cyclopropylmethoxy)-5-ethoxycyclohexen-1-yl]methanol?
The InChIKey is XWJUCDXMKLUBOI-YGFGXBMJSA-N. The full InChI is InChI=1S/C16H26O3/c1-2-18-15-8-12(9-17)7-14(13-5-6-13)16(15)19-10-11-3-4-11/h7,11,13-17H,2-6,8-10H2,1H3/t14-,15-,16?/m1/s1.
What are the key properties of [(3S,5R)-3-cyclopropyl-4-(cyclopropylmethoxy)-5-ethoxycyclohexen-1-yl]methanol?
[(3S,5R)-3-cyclopropyl-4-(cyclopropylmethoxy)-5-ethoxycyclohexen-1-yl]methanol has a molecular weight of 266.38 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-3-cyclopropyl-4-(cyclopropylmethoxy)-5-ethoxycyclohexen-1-yl]methanol is sourced from PubChem (CID 118018496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).