(1R,2R,3R,4S)-2-heptoxy-3-[(E)-2-methoxyethenyl]bicyclo[2.2.1]heptane

C17H30O2 — CID 70429721

IUPAC(1R,2R,3R,4S)-2-heptoxy-3-[(E)-2-methoxyethenyl]bicyclo[2.2.1]heptane
SMILESCCCCCCCO[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1/C=C/OC
InChIInChI=1S/C17H30O2/c1-3-4-5-6-7-11-19-17-15-9-8-14(13-15)16(17)10-12-18-2/h10,12,14-17H,3-9,11,13H2,1-2H3/b12-10+/t14-,15+,16-,17+/m0/s1
InChIKeyLMGJRVIEQBGDRP-CBMOLYMTSA-N
MW266.42 g/mol
LogP4.55
Rot. Bonds9

About (1R,2R,3R,4S)-2-heptoxy-3-[(E)-2-methoxyethenyl]bicyclo[2.2.1]heptane

(1R,2R,3R,4S)-2-heptoxy-3-[(E)-2-methoxyethenyl]bicyclo[2.2.1]heptane (PubChem CID 70429721) has the molecular formula C17H30O2 and a molecular weight of 266.42 g/mol. Its IUPAC name is (1R,2R,3R,4S)-2-heptoxy-3-[(E)-2-methoxyethenyl]bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,2R,3R,4S)-2-heptoxy-3-[(E)-2-methoxyethenyl]bicyclo[2.2.1]heptane
PubChem CID70429721
Molecular FormulaC17H30O2
Molecular Weight266.42 g/mol
Exact Mass266.22
IUPAC Name(1R,2R,3R,4S)-2-heptoxy-3-[(E)-2-methoxyethenyl]bicyclo[2.2.1]heptane
SMILESCCCCCCCO[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1/C=C/OC
InChIInChI=1S/C17H30O2/c1-3-4-5-6-7-11-19-17-15-9-8-14(13-15)16(17)10-12-18-2/h10,12,14-17H,3-9,11,13H2,1-2H3/b12-10+/t14-,15+,16-,17+/m0/s1
InChIKeyLMGJRVIEQBGDRP-CBMOLYMTSA-N
XLogP4.55
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.42
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2R,3R,4S)-2-heptoxy-3-[(E)-2-methoxyethenyl]bicyclo[2.2.1]heptane with MolForge

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Related Compounds

2-[(1R,2R,3S,4S)-3-heptoxy-2-bicyclo[2.2.1]heptanyl]acetaldehyde
CID 88658175
heptoxycyclopropane
CID 54099544
2-hexoxybicyclo[2.2.1]heptane
CID 56615606
5-octadecoxybicyclo[2.2.1]heptan-2-ol
CID 173215531
pentadecoxycyclopentane
CID 155570194
1-ethoxy-4-hexoxycyclohexane
CID 147022477
octoxycyclopentane
CID 14691467
1-but-3-enoxy-4-(4-heptoxycyclohexyl)cyclohexane
CID 59498876
1-ethyl-4-(4-octoxycyclohexyl)cyclohexane
CID 18605379
3-hexoxycyclopentan-1-amine
CID 79464533
2-[(6R,8aR)-6-hexoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-methyl-1,2,3,4-tetrahydronaphthalene
CID 20808617
(2R,7R)-2-ethyl-7-pentoxy-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 57303967

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S)-2-heptoxy-3-[(E)-2-methoxyethenyl]bicyclo[2.2.1]heptane?
The IUPAC name of (1R,2R,3R,4S)-2-heptoxy-3-[(E)-2-methoxyethenyl]bicyclo[2.2.1]heptane (CID 70429721) is (1R,2R,3R,4S)-2-heptoxy-3-[(E)-2-methoxyethenyl]bicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,2R,3R,4S)-2-heptoxy-3-[(E)-2-methoxyethenyl]bicyclo[2.2.1]heptane?
The canonical SMILES for (1R,2R,3R,4S)-2-heptoxy-3-[(E)-2-methoxyethenyl]bicyclo[2.2.1]heptane is CCCCCCCO[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1/C=C/OC.
What is the InChIKey of (1R,2R,3R,4S)-2-heptoxy-3-[(E)-2-methoxyethenyl]bicyclo[2.2.1]heptane?
The InChIKey is LMGJRVIEQBGDRP-CBMOLYMTSA-N. The full InChI is InChI=1S/C17H30O2/c1-3-4-5-6-7-11-19-17-15-9-8-14(13-15)16(17)10-12-18-2/h10,12,14-17H,3-9,11,13H2,1-2H3/b12-10+/t14-,15+,16-,17+/m0/s1.
What are the key properties of (1R,2R,3R,4S)-2-heptoxy-3-[(E)-2-methoxyethenyl]bicyclo[2.2.1]heptane?
(1R,2R,3R,4S)-2-heptoxy-3-[(E)-2-methoxyethenyl]bicyclo[2.2.1]heptane has a molecular weight of 266.42 g/mol, XLogP of 4.55, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4S)-2-heptoxy-3-[(E)-2-methoxyethenyl]bicyclo[2.2.1]heptane is sourced from PubChem (CID 70429721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).