(3R,4S)-2,3,4-trimethylhepta-1,6-diene

C10H18 — CID 144847395

IUPAC(3R,4S)-2,3,4-trimethylhepta-1,6-diene
SMILESC=CC[C@H](C)[C@@H](C)C(=C)C
InChIInChI=1S/C10H18/c1-6-7-9(4)10(5)8(2)3/h6,9-10H,1-2,7H2,3-5H3/t9-,10-/m0/s1
InChIKeyHFDDGHKOPDWFBD-UWVGGRQHSA-N
MW138.25 g/mol
LogP3.41
Rot. Bonds4

About (3R,4S)-2,3,4-trimethylhepta-1,6-diene

(3R,4S)-2,3,4-trimethylhepta-1,6-diene (PubChem CID 144847395) has the molecular formula C10H18 and a molecular weight of 138.25 g/mol. Its IUPAC name is (3R,4S)-2,3,4-trimethylhepta-1,6-diene.

Molecular Properties

Compound Name(3R,4S)-2,3,4-trimethylhepta-1,6-diene
PubChem CID144847395
Molecular FormulaC10H18
Molecular Weight138.25 g/mol
Exact Mass138.14
IUPAC Name(3R,4S)-2,3,4-trimethylhepta-1,6-diene
SMILESC=CC[C@H](C)[C@@H](C)C(=C)C
InChIInChI=1S/C10H18/c1-6-7-9(4)10(5)8(2)3/h6,9-10H,1-2,7H2,3-5H3/t9-,10-/m0/s1
InChIKeyHFDDGHKOPDWFBD-UWVGGRQHSA-N
XLogP3.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.25
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(4S)-2,3,4-trimethylhex-1-ene
CID 169204479
CID 174149816
CID 174149816
5-bromo-4-methylhex-1-ene
CID 78976582
4-ethyl-2,3-dimethylhexa-1,5-diene
CID 54442334
N,3-dimethyl-N-propan-2-ylhexa-1,5-dien-2-amine
CID 123847432
4,5,6-trimethyloct-1-ene
CID 91354249
3,4-dimethylhept-6-en-2-amine
CID 131966570
(2R)-2-methylhex-5-ene-1,3-diol
CID 130652300
2-methyl-3-methylidene-4-prop-2-enylhepta-1,6-diene
CID 162498864
(3S)-N,3-dimethylhex-5-en-2-amine
CID 163651135
azane;pent-4-en-2-ol
CID 22149561
(3S)-3-methyl-2-(2-oxopropyl)hex-5-enal
CID 143622188

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-2,3,4-trimethylhepta-1,6-diene?
The IUPAC name of (3R,4S)-2,3,4-trimethylhepta-1,6-diene (CID 144847395) is (3R,4S)-2,3,4-trimethylhepta-1,6-diene.
What is the SMILES notation for (3R,4S)-2,3,4-trimethylhepta-1,6-diene?
The canonical SMILES for (3R,4S)-2,3,4-trimethylhepta-1,6-diene is C=CC[C@H](C)[C@@H](C)C(=C)C.
What is the InChIKey of (3R,4S)-2,3,4-trimethylhepta-1,6-diene?
The InChIKey is HFDDGHKOPDWFBD-UWVGGRQHSA-N. The full InChI is InChI=1S/C10H18/c1-6-7-9(4)10(5)8(2)3/h6,9-10H,1-2,7H2,3-5H3/t9-,10-/m0/s1.
What are the key properties of (3R,4S)-2,3,4-trimethylhepta-1,6-diene?
(3R,4S)-2,3,4-trimethylhepta-1,6-diene has a molecular weight of 138.25 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-2,3,4-trimethylhepta-1,6-diene is sourced from PubChem (CID 144847395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).