(6R)-2-ethyl-6-heptyl-5-methoxycyclohexa-1,3-diene

C16H28O — CID 142978273

IUPAC(6R)-2-ethyl-6-heptyl-5-methoxycyclohexa-1,3-diene
SMILESCCCCCCC[C@@H]1C=C(CC)C=CC1OC
InChIInChI=1S/C16H28O/c1-4-6-7-8-9-10-15-13-14(5-2)11-12-16(15)17-3/h11-13,15-16H,4-10H2,1-3H3/t15-,16?/m1/s1
InChIKeyTUKMMOCPGKWWHA-AAFJCEBUSA-N
MW236.40 g/mol
LogP4.88
Rot. Bonds8

About (6R)-2-ethyl-6-heptyl-5-methoxycyclohexa-1,3-diene

(6R)-2-ethyl-6-heptyl-5-methoxycyclohexa-1,3-diene (PubChem CID 142978273) has the molecular formula C16H28O and a molecular weight of 236.40 g/mol. Its IUPAC name is (6R)-2-ethyl-6-heptyl-5-methoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name(6R)-2-ethyl-6-heptyl-5-methoxycyclohexa-1,3-diene
PubChem CID142978273
Molecular FormulaC16H28O
Molecular Weight236.40 g/mol
Exact Mass236.21
IUPAC Name(6R)-2-ethyl-6-heptyl-5-methoxycyclohexa-1,3-diene
SMILESCCCCCCC[C@@H]1C=C(CC)C=CC1OC
InChIInChI=1S/C16H28O/c1-4-6-7-8-9-10-15-13-14(5-2)11-12-16(15)17-3/h11-13,15-16H,4-10H2,1-3H3/t15-,16?/m1/s1
InChIKeyTUKMMOCPGKWWHA-AAFJCEBUSA-N
XLogP4.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.40
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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11-Ethoxy-11-fluorobicyclo[5.3.1]undeca-7,9-diene
CID 11009197
11-Fluoro-11-methoxybicyclo[5.3.1]undeca-1(10),8-diene
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CID 58787098

Frequently Asked Questions

What is the IUPAC name of (6R)-2-ethyl-6-heptyl-5-methoxycyclohexa-1,3-diene?
The IUPAC name of (6R)-2-ethyl-6-heptyl-5-methoxycyclohexa-1,3-diene (CID 142978273) is (6R)-2-ethyl-6-heptyl-5-methoxycyclohexa-1,3-diene.
What is the SMILES notation for (6R)-2-ethyl-6-heptyl-5-methoxycyclohexa-1,3-diene?
The canonical SMILES for (6R)-2-ethyl-6-heptyl-5-methoxycyclohexa-1,3-diene is CCCCCCC[C@@H]1C=C(CC)C=CC1OC.
What is the InChIKey of (6R)-2-ethyl-6-heptyl-5-methoxycyclohexa-1,3-diene?
The InChIKey is TUKMMOCPGKWWHA-AAFJCEBUSA-N. The full InChI is InChI=1S/C16H28O/c1-4-6-7-8-9-10-15-13-14(5-2)11-12-16(15)17-3/h11-13,15-16H,4-10H2,1-3H3/t15-,16?/m1/s1.
What are the key properties of (6R)-2-ethyl-6-heptyl-5-methoxycyclohexa-1,3-diene?
(6R)-2-ethyl-6-heptyl-5-methoxycyclohexa-1,3-diene has a molecular weight of 236.40 g/mol, XLogP of 4.88, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-2-ethyl-6-heptyl-5-methoxycyclohexa-1,3-diene is sourced from PubChem (CID 142978273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).