(3R,7S)-5-(cyclohexen-1-yl)-1,7-dimethyl-3-[(Z)-oct-3-enyl]cycloheptene;ethane

C25H44 — CID 142833950

IUPAC(3R,7S)-5-(cyclohexen-1-yl)-1,7-dimethyl-3-[(Z)-oct-3-enyl]cycloheptene;ethane
SMILESCC.CCCC/C=C\CC[C@H]1C=C(C)[C@@H](C)CC(C2=CCCCC2)C1
InChIInChI=1S/C23H38.C2H6/c1-4-5-6-7-8-10-13-21-16-19(2)20(3)17-23(18-21)22-14-11-9-12-15-22;1-2/h7-8,14,16,20-21,23H,4-6,9-13,15,17-18H2,1-3H3;1-2H3/b8-7-;/t20-,21-,23?;/m0./s1
InChIKeyNORDPAWGTAGSLM-NFFKVJFYSA-N
MW344.63 g/mol
LogP8.65
Rot. Bonds7

About (3R,7S)-5-(cyclohexen-1-yl)-1,7-dimethyl-3-[(Z)-oct-3-enyl]cycloheptene;ethane

(3R,7S)-5-(cyclohexen-1-yl)-1,7-dimethyl-3-[(Z)-oct-3-enyl]cycloheptene;ethane (PubChem CID 142833950) has the molecular formula C25H44 and a molecular weight of 344.63 g/mol. Its IUPAC name is (3R,7S)-5-(cyclohexen-1-yl)-1,7-dimethyl-3-[(Z)-oct-3-enyl]cycloheptene;ethane.

Molecular Properties

Compound Name(3R,7S)-5-(cyclohexen-1-yl)-1,7-dimethyl-3-[(Z)-oct-3-enyl]cycloheptene;ethane
PubChem CID142833950
Molecular FormulaC25H44
Molecular Weight344.63 g/mol
Exact Mass344.34
IUPAC Name(3R,7S)-5-(cyclohexen-1-yl)-1,7-dimethyl-3-[(Z)-oct-3-enyl]cycloheptene;ethane
SMILESCC.CCCC/C=C\CC[C@H]1C=C(C)[C@@H](C)CC(C2=CCCCC2)C1
InChIInChI=1S/C23H38.C2H6/c1-4-5-6-7-8-10-13-21-16-19(2)20(3)17-23(18-21)22-14-11-9-12-15-22;1-2/h7-8,14,16,20-21,23H,4-6,9-13,15,17-18H2,1-3H3;1-2H3/b8-7-;/t20-,21-,23?;/m0./s1
InChIKeyNORDPAWGTAGSLM-NFFKVJFYSA-N
XLogP8.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.63
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,7S)-5-(cyclohexen-1-yl)-1,7-dimethyl-3-[(Z)-oct-3-enyl]cycloheptene;ethane?
The IUPAC name of (3R,7S)-5-(cyclohexen-1-yl)-1,7-dimethyl-3-[(Z)-oct-3-enyl]cycloheptene;ethane (CID 142833950) is (3R,7S)-5-(cyclohexen-1-yl)-1,7-dimethyl-3-[(Z)-oct-3-enyl]cycloheptene;ethane.
What is the SMILES notation for (3R,7S)-5-(cyclohexen-1-yl)-1,7-dimethyl-3-[(Z)-oct-3-enyl]cycloheptene;ethane?
The canonical SMILES for (3R,7S)-5-(cyclohexen-1-yl)-1,7-dimethyl-3-[(Z)-oct-3-enyl]cycloheptene;ethane is CC.CCCC/C=C\CC[C@H]1C=C(C)[C@@H](C)CC(C2=CCCCC2)C1.
What is the InChIKey of (3R,7S)-5-(cyclohexen-1-yl)-1,7-dimethyl-3-[(Z)-oct-3-enyl]cycloheptene;ethane?
The InChIKey is NORDPAWGTAGSLM-NFFKVJFYSA-N. The full InChI is InChI=1S/C23H38.C2H6/c1-4-5-6-7-8-10-13-21-16-19(2)20(3)17-23(18-21)22-14-11-9-12-15-22;1-2/h7-8,14,16,20-21,23H,4-6,9-13,15,17-18H2,1-3H3;1-2H3/b8-7-;/t20-,21-,23?;/m0./s1.
What are the key properties of (3R,7S)-5-(cyclohexen-1-yl)-1,7-dimethyl-3-[(Z)-oct-3-enyl]cycloheptene;ethane?
(3R,7S)-5-(cyclohexen-1-yl)-1,7-dimethyl-3-[(Z)-oct-3-enyl]cycloheptene;ethane has a molecular weight of 344.63 g/mol, XLogP of 8.65, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7S)-5-(cyclohexen-1-yl)-1,7-dimethyl-3-[(Z)-oct-3-enyl]cycloheptene;ethane is sourced from PubChem (CID 142833950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).